bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole

C206H305BrF10N28O10S4 — CID 159045290

IUPACbromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole
SMILESC.CBr.CC.CC(F)(F)F.CC1=CCC=C1.CC1=CCCC1.CC1=CCOCC1.CC1CC1.CC1CCCC1.CC=CCOC.CCc1cccn1C.CN1CCC(O)C1.CN1CCCC1.CN1CC[C@@H](F)C1.CN1CC[C@@H](O)C1.CN1CC[C@H](O)C1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)n1C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)CCO2.Cc1ccc[nH]1.Cc1cccc(=O)[nH]1.Cc1cccc(C(=O)N2CCCC2)c1.Cc1ccccn1.Cc1cccn1C.Cc1cccnc1.Cc1ccn[nH]1.Cc1ccnc(C(F)(F)F)c1.Cc1cncs1.Cc1cnn(C)c1.Cc1cscn1.Cc1nccs1.Cn1cccc1.Cn1cccn1.Cn1ccnc1
InChIInChI=1S/C12H15NO.C9H9N.C9H10O.C9H8O.2C7H6F3N.2C7H11N.C6H7NO.C6H9N.2C6H7N.C6H8O.C6H10O.C6H8S.C6H12.C6H10.C6H8.C5H10FN.C5H8N2.3C5H11NO.C5H11N.2C5H7N.C5H10O.3C4H6N2.3C4H5NS.C4H8.C2H3F3.C2H6.CH3Br.CH4/c1-10-5-4-6-11(9-10)12(14)13-7-2-3-8-13;1-7-6-8-4-2-3-5-9(8)10-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-11-6(4-5)7(8,9)10;1-5-2-3-6(11-4-5)7(8,9)10;1-6-4-5-7(2)8(6)3;1-3-7-5-4-6-8(7)2;1-5-3-2-4-6(8)7-5;1-6-4-3-5-7(6)2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-4-6(2)7-5;1-6-2-4-7-5-3-6;1-5-3-4-6(2)7-5;3*1-6-4-2-3-5-6;1-7-3-2-5(6)4-7;1-5-3-6-7(2)4-5;3*1-6-3-2-5(7)4-6;2*1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-3-4-5-6-2;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-4;1-2(3,4)5;2*1-2;/h4-6,9H,2-3,7-8H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2*2-4H,1H3;4-5H,1-3H3;4-6H,3H2,1-2H3;2-4H,1H3,(H,7,8);3-5H,1-2H3;2*2-5H,1H3;3-4H,1-2H3;2H,3-5H2,1H3;3-4H,1-2H3;6H,2-5H2,1H3;4H,2-3,5H2,1H3;2,4-5H,3H2,1H3;5H,2-4H2,1H3;3-4H,1-2H3;3*5,7H,2-4H2,1H3;2-5H2,1H3;2-5H,1H3;2-4,6H,1H3;3-4H,5H2,1-2H3;2*2-4H,1H3;2-3H,1H3,(H,5,6);3*2-3H,1H3;4H,2-3H2,1H3;1H3;1-2H3;1H3;1H4/t;;;;;;;;;;;;;;;;;;5-;;2*5-;;;;;;;;;;;;;;;;/m..................1.10................/s1
InChIKeyJWOOXPNUIPFFPI-CLHODBEHSA-N
MW3732.04 g/mol
LogP50.32
Rot. Bonds4

About bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole

bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole (PubChem CID 159045290) has the molecular formula C206H305BrF10N28O10S4 and a molecular weight of 3732.04 g/mol. Its IUPAC name is bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole.

Molecular Properties

Compound Namebromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole
PubChem CID159045290
Molecular FormulaC206H305BrF10N28O10S4
Molecular Weight3732.04 g/mol
Exact Mass3728.21
IUPAC Namebromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole
SMILESC.CBr.CC.CC(F)(F)F.CC1=CCC=C1.CC1=CCCC1.CC1=CCOCC1.CC1CC1.CC1CCCC1.CC=CCOC.CCc1cccn1C.CN1CCC(O)C1.CN1CCCC1.CN1CC[C@@H](F)C1.CN1CC[C@@H](O)C1.CN1CC[C@H](O)C1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)n1C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)CCO2.Cc1ccc[nH]1.Cc1cccc(=O)[nH]1.Cc1cccc(C(=O)N2CCCC2)c1.Cc1ccccn1.Cc1cccn1C.Cc1cccnc1.Cc1ccn[nH]1.Cc1ccnc(C(F)(F)F)c1.Cc1cncs1.Cc1cnn(C)c1.Cc1cscn1.Cc1nccs1.Cn1cccc1.Cn1cccn1.Cn1ccnc1
InChIInChI=1S/C12H15NO.C9H9N.C9H10O.C9H8O.2C7H6F3N.2C7H11N.C6H7NO.C6H9N.2C6H7N.C6H8O.C6H10O.C6H8S.C6H12.C6H10.C6H8.C5H10FN.C5H8N2.3C5H11NO.C5H11N.2C5H7N.C5H10O.3C4H6N2.3C4H5NS.C4H8.C2H3F3.C2H6.CH3Br.CH4/c1-10-5-4-6-11(9-10)12(14)13-7-2-3-8-13;1-7-6-8-4-2-3-5-9(8)10-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-11-6(4-5)7(8,9)10;1-5-2-3-6(11-4-5)7(8,9)10;1-6-4-5-7(2)8(6)3;1-3-7-5-4-6-8(7)2;1-5-3-2-4-6(8)7-5;1-6-4-3-5-7(6)2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-4-6(2)7-5;1-6-2-4-7-5-3-6;1-5-3-4-6(2)7-5;3*1-6-4-2-3-5-6;1-7-3-2-5(6)4-7;1-5-3-6-7(2)4-5;3*1-6-3-2-5(7)4-6;2*1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-3-4-5-6-2;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-4;1-2(3,4)5;2*1-2;/h4-6,9H,2-3,7-8H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2*2-4H,1H3;4-5H,1-3H3;4-6H,3H2,1-2H3;2-4H,1H3,(H,7,8);3-5H,1-2H3;2*2-5H,1H3;3-4H,1-2H3;2H,3-5H2,1H3;3-4H,1-2H3;6H,2-5H2,1H3;4H,2-3,5H2,1H3;2,4-5H,3H2,1H3;5H,2-4H2,1H3;3-4H,1-2H3;3*5,7H,2-4H2,1H3;2-5H2,1H3;2-5H,1H3;2-4,6H,1H3;3-4H,5H2,1-2H3;2*2-4H,1H3;2-3H,1H3,(H,5,6);3*2-3H,1H3;4H,2-3H2,1H3;1H3;1-2H3;1H3;1H4/t;;;;;;;;;;;;;;;;;;5-;;2*5-;;;;;;;;;;;;;;;;/m..................1.10................/s1
InChIKeyJWOOXPNUIPFFPI-CLHODBEHSA-N
XLogP50.32
TPSA407.70 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds4
Heavy Atoms259
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003732.04
LogP ≤ 550.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole?
The IUPAC name of bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole (CID 159045290) is bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole.
What is the SMILES notation for bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole?
The canonical SMILES for bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole is C.CBr.CC.CC(F)(F)F.CC1=CCC=C1.CC1=CCCC1.CC1=CCOCC1.CC1CC1.CC1CCCC1.CC=CCOC.CCc1cccn1C.CN1CCC(O)C1.CN1CCCC1.CN1CC[C@@H](F)C1.CN1CC[C@@H](O)C1.CN1CC[C@H](O)C1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)n1C.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)CCO2.Cc1ccc[nH]1.Cc1cccc(=O)[nH]1.Cc1cccc(C(=O)N2CCCC2)c1.Cc1ccccn1.Cc1cccn1C.Cc1cccnc1.Cc1ccn[nH]1.Cc1ccnc(C(F)(F)F)c1.Cc1cncs1.Cc1cnn(C)c1.Cc1cscn1.Cc1nccs1.Cn1cccc1.Cn1cccn1.Cn1ccnc1.
What is the InChIKey of bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole?
The InChIKey is JWOOXPNUIPFFPI-CLHODBEHSA-N. The full InChI is InChI=1S/C12H15NO.C9H9N.C9H10O.C9H8O.2C7H6F3N.2C7H11N.C6H7NO.C6H9N.2C6H7N.C6H8O.C6H10O.C6H8S.C6H12.C6H10.C6H8.C5H10FN.C5H8N2.3C5H11NO.C5H11N.2C5H7N.C5H10O.3C4H6N2.3C4H5NS.C4H8.C2H3F3.C2H6.CH3Br.CH4/c1-10-5-4-6-11(9-10)12(14)13-7-2-3-8-13;1-7-6-8-4-2-3-5-9(8)10-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-11-6(4-5)7(8,9)10;1-5-2-3-6(11-4-5)7(8,9)10;1-6-4-5-7(2)8(6)3;1-3-7-5-4-6-8(7)2;1-5-3-2-4-6(8)7-5;1-6-4-3-5-7(6)2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-4-6(2)7-5;1-6-2-4-7-5-3-6;1-5-3-4-6(2)7-5;3*1-6-4-2-3-5-6;1-7-3-2-5(6)4-7;1-5-3-6-7(2)4-5;3*1-6-3-2-5(7)4-6;2*1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-3-4-5-6-2;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-4-2-3-5-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-4;1-2(3,4)5;2*1-2;/h4-6,9H,2-3,7-8H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2*2-4H,1H3;4-5H,1-3H3;4-6H,3H2,1-2H3;2-4H,1H3,(H,7,8);3-5H,1-2H3;2*2-5H,1H3;3-4H,1-2H3;2H,3-5H2,1H3;3-4H,1-2H3;6H,2-5H2,1H3;4H,2-3,5H2,1H3;2,4-5H,3H2,1H3;5H,2-4H2,1H3;3-4H,1-2H3;3*5,7H,2-4H2,1H3;2-5H2,1H3;2-5H,1H3;2-4,6H,1H3;3-4H,5H2,1-2H3;2*2-4H,1H3;2-3H,1H3,(H,5,6);3*2-3H,1H3;4H,2-3H2,1H3;1H3;1-2H3;1H3;1H4/t;;;;;;;;;;;;;;;;;;5-;;2*5-;;;;;;;;;;;;;;;;/m..................1.10................/s1.
What are the key properties of bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole?
bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole has a molecular weight of 3732.04 g/mol, XLogP of 50.32, 4 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane;1,2,5-trimethylpyrrole is sourced from PubChem (CID 159045290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).