1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene

C280H392Cl3F9N28O10S2 — CID 158186241

IUPAC1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene
SMILESCC1=CC=CC1.CC1=CC=NC1.CC1=CN=CC1.CC1CC(O)C1.CC1CC1.CC1CCC1.CC1CCCC1.CC1CCCCC1.CC1CCCOC1.CC1CCOCC1.CC1COC1.CN1CCC(O)C1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCCOC1.CN1CCOCC1.C[C@H]1CCOC1.Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cnccn1.Cc1cncn1C.Cc1cnco1.Cc1cncs1.Cn1cccn1.[C-]#[N+]c1ccccc1C
InChIInChI=1S/2C8H7F3.3C8H7N.4C8H10.3C7H7Cl.3C7H7F.C7H14.C7H8.2C6H7N.C6H13N.C6H7N.2C6H12O.C6H12.C6H8.2C5H8N2.3C5H6N2.3C5H11NO.2C5H7N.C5H11N.2C5H10O.C5H6O.C5H6S.C5H10.C4H6N2.C4H5NO.C4H5NS.C4H9N.C4H8O.C4H8/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-3-4-6-8(7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-4-2-3-5-6;1-5-3-6-4-7(5)2;1-5-3-4-6-7(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5;1-6-2-4-7-5-3-6;1-6-3-2-5(7)4-6;1-6-3-2-4-7-5-6;2*1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-4-2-5(6)3-4;1-5-2-3-6-4-5;2*1-5-3-2-4-6-5;1-5-3-2-4-5;1-6-4-2-3-5-6;2*1-4-2-5-3-6-4;1-5-3-2-4-5;1-4-2-5-3-4;1-4-2-3-4/h2*2-5H,1H3;3-6H,1H3;2*2-5H,1H3;4*3-6H,1-2H3;6*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5H,1H3;2-6H2,1H3;2-5H,1H3;2*6H,2-5H2,1H3;6H,2-5H2,1H3;2-4H,5H2,1H3;2*3-4H,1-2H3;3*2-4H,1H3;2-5H2,1H3;5,7H,2-4H2,1H3;2-5H2,1H3;3-4H,2H2,1H3;2-3H,4H2,1H3;2-5H2,1H3;4-6H,2-3H2,1H3;5H,2-4H2,1H3;2*2-4H,1H3;5H,2-4H2,1H3;2-4H,1H3;2*2-3H,1H3;2-4H2,1H3;4H,2-3H2,1H3;4H,2-3H2,1H3/t;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5-;;;;;;;;;/m.....................................0........./s1
InChIKeyFZEBKEFUYDGCPN-ITPDTDQTSA-N
MW4651.88 g/mol
LogP72.03
Rot. Bonds

About 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene

1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene (PubChem CID 158186241) has the molecular formula C280H392Cl3F9N28O10S2 and a molecular weight of 4651.88 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene
PubChem CID158186241
Molecular FormulaC280H392Cl3F9N28O10S2
Molecular Weight4651.88 g/mol
Exact Mass4646.94
IUPAC Name1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene
SMILESCC1=CC=CC1.CC1=CC=NC1.CC1=CN=CC1.CC1CC(O)C1.CC1CC1.CC1CCC1.CC1CCCC1.CC1CCCCC1.CC1CCCOC1.CC1CCOCC1.CC1COC1.CN1CCC(O)C1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCCOC1.CN1CCOCC1.C[C@H]1CCOC1.Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cnccn1.Cc1cncn1C.Cc1cnco1.Cc1cncs1.Cn1cccn1.[C-]#[N+]c1ccccc1C
InChIInChI=1S/2C8H7F3.3C8H7N.4C8H10.3C7H7Cl.3C7H7F.C7H14.C7H8.2C6H7N.C6H13N.C6H7N.2C6H12O.C6H12.C6H8.2C5H8N2.3C5H6N2.3C5H11NO.2C5H7N.C5H11N.2C5H10O.C5H6O.C5H6S.C5H10.C4H6N2.C4H5NO.C4H5NS.C4H9N.C4H8O.C4H8/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-3-4-6-8(7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-4-2-3-5-6;1-5-3-6-4-7(5)2;1-5-3-4-6-7(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5;1-6-2-4-7-5-3-6;1-6-3-2-5(7)4-6;1-6-3-2-4-7-5-6;2*1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-4-2-5(6)3-4;1-5-2-3-6-4-5;2*1-5-3-2-4-6-5;1-5-3-2-4-5;1-6-4-2-3-5-6;2*1-4-2-5-3-6-4;1-5-3-2-4-5;1-4-2-5-3-4;1-4-2-3-4/h2*2-5H,1H3;3-6H,1H3;2*2-5H,1H3;4*3-6H,1-2H3;6*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5H,1H3;2-6H2,1H3;2-5H,1H3;2*6H,2-5H2,1H3;6H,2-5H2,1H3;2-4H,5H2,1H3;2*3-4H,1-2H3;3*2-4H,1H3;2-5H2,1H3;5,7H,2-4H2,1H3;2-5H2,1H3;3-4H,2H2,1H3;2-3H,4H2,1H3;2-5H2,1H3;4-6H,2-3H2,1H3;5H,2-4H2,1H3;2*2-4H,1H3;5H,2-4H2,1H3;2-4H,1H3;2*2-3H,1H3;2-4H2,1H3;4H,2-3H2,1H3;4H,2-3H2,1H3/t;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5-;;;;;;;;;/m.....................................0........./s1
InChIKeyFZEBKEFUYDGCPN-ITPDTDQTSA-N
XLogP72.03
TPSA413.47 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds
Heavy Atoms332
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004651.88
LogP ≤ 572.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Analyze 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?
The IUPAC name of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene (CID 158186241) is 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene.
What is the SMILES notation for 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?
The canonical SMILES for 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene is CC1=CC=CC1.CC1=CC=NC1.CC1=CN=CC1.CC1CC(O)C1.CC1CC1.CC1CCC1.CC1CCCC1.CC1CCCCC1.CC1CCCOC1.CC1CCOCC1.CC1COC1.CN1CCC(O)C1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCCOC1.CN1CCOCC1.C[C@H]1CCOC1.Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1ccnn1C.Cc1cnccn1.Cc1cncn1C.Cc1cnco1.Cc1cncs1.Cn1cccn1.[C-]#[N+]c1ccccc1C.
What is the InChIKey of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?
The InChIKey is FZEBKEFUYDGCPN-ITPDTDQTSA-N. The full InChI is InChI=1S/2C8H7F3.3C8H7N.4C8H10.3C7H7Cl.3C7H7F.C7H14.C7H8.2C6H7N.C6H13N.C6H7N.2C6H12O.C6H12.C6H8.2C5H8N2.3C5H6N2.3C5H11NO.2C5H7N.C5H11N.2C5H10O.C5H6O.C5H6S.C5H10.C4H6N2.C4H5NO.C4H5NS.C4H9N.C4H8O.C4H8/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-3-4-6-8(7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-4-2-3-5-6;1-5-3-6-4-7(5)2;1-5-3-4-6-7(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5;1-6-2-4-7-5-3-6;1-6-3-2-5(7)4-6;1-6-3-2-4-7-5-6;2*1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-4-2-5(6)3-4;1-5-2-3-6-4-5;2*1-5-3-2-4-6-5;1-5-3-2-4-5;1-6-4-2-3-5-6;2*1-4-2-5-3-6-4;1-5-3-2-4-5;1-4-2-5-3-4;1-4-2-3-4/h2*2-5H,1H3;3-6H,1H3;2*2-5H,1H3;4*3-6H,1-2H3;6*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5H,1H3;2-6H2,1H3;2-5H,1H3;2*6H,2-5H2,1H3;6H,2-5H2,1H3;2-4H,5H2,1H3;2*3-4H,1-2H3;3*2-4H,1H3;2-5H2,1H3;5,7H,2-4H2,1H3;2-5H2,1H3;3-4H,2H2,1H3;2-3H,4H2,1H3;2-5H2,1H3;4-6H,2-3H2,1H3;5H,2-4H2,1H3;2*2-4H,1H3;5H,2-4H2,1H3;2-4H,1H3;2*2-3H,1H3;2-4H2,1H3;4H,2-3H2,1H3;4H,2-3H2,1H3/t;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5-;;;;;;;;;/m.....................................0........./s1.
What are the key properties of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?
1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene has a molecular weight of 4651.88 g/mol, XLogP of 72.03, 0 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,5-dimethylimidazole;1,5-dimethylpyrazole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;1-methylazetidine;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclobutane;3-methylcyclobutan-1-ol;methylcyclohexane;1-methylcyclopenta-1,3-diene;methylcyclopentane;methylcyclopropane;2-methylfuran;4-methylmorpholine;3-methyloxane;4-methyloxane;3-methyl-1,3-oxazinane;5-methyl-1,3-oxazole;3-methyloxetane;(3S)-3-methyloxolane;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;3-methyl-2H-pyrrole;4-methyl-3H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;5-methyl-1,3-thiazole;2-methylthiophene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene is sourced from PubChem (CID 158186241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).