1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine

C72H86Cl6F4N12O3 — CID 162082266

IUPAC1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine
SMILESC=C(C)CC.CCC(N)=O.Cc1c(Cl)c[n+]([O-])cc1Cl.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1F.Cc1c(F)cncc1F.Cc1cccnc1.Cc1ccncc1.Cc1cnc[nH]1.Cc1cncc(C)c1C.Cc1ncco1.Cn1ccnc1
InChIInChI=1S/C8H11N.C7H6Cl2.C7H6F2.C6H5Cl2NO.C6H5Cl2N.C6H5F2N.2C6H7N.C5H10.2C4H6N2.C4H5NO.C3H7NO/c1-6-4-9-5-7(2)8(6)3;2*1-5-6(8)3-2-4-7(5)9;1-4-5(7)2-9(10)3-6(4)8;2*1-4-5(7)2-9-3-6(4)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-4-5(2)3;1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-2-3(4)5/h4-5H,1-3H3;2*2-4H,1H3;2-3H,1H3;2*2-3H,1H3;2*2-5H,1H3;2,4H2,1,3H3;2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3;2H2,1H3,(H2,4,5)
InChIKeyZCMMERHUUMMDKK-UHFFFAOYSA-N
MW1456.27 g/mol
LogP20.64
Rot. Bonds2

About 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine

1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine (PubChem CID 162082266) has the molecular formula C72H86Cl6F4N12O3 and a molecular weight of 1456.27 g/mol. Its IUPAC name is 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine.

Molecular Properties

Compound Name1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine
PubChem CID162082266
Molecular FormulaC72H86Cl6F4N12O3
Molecular Weight1456.27 g/mol
Exact Mass1452.50
IUPAC Name1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine
SMILESC=C(C)CC.CCC(N)=O.Cc1c(Cl)c[n+]([O-])cc1Cl.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1F.Cc1c(F)cncc1F.Cc1cccnc1.Cc1ccncc1.Cc1cnc[nH]1.Cc1cncc(C)c1C.Cc1ncco1.Cn1ccnc1
InChIInChI=1S/C8H11N.C7H6Cl2.C7H6F2.C6H5Cl2NO.C6H5Cl2N.C6H5F2N.2C6H7N.C5H10.2C4H6N2.C4H5NO.C3H7NO/c1-6-4-9-5-7(2)8(6)3;2*1-5-6(8)3-2-4-7(5)9;1-4-5(7)2-9(10)3-6(4)8;2*1-4-5(7)2-9-3-6(4)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-4-5(2)3;1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-2-3(4)5/h4-5H,1-3H3;2*2-4H,1H3;2-3H,1H3;2*2-3H,1H3;2*2-5H,1H3;2,4H2,1,3H3;2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3;2H2,1H3,(H2,4,5)
InChIKeyZCMMERHUUMMDKK-UHFFFAOYSA-N
XLogP20.64
TPSA207.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.27
LogP ≤ 520.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine with MolForge

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Related Compounds

2-chloro-3-propan-2-ylpyridine;5-chloro-2-propan-2-ylpyridine;cumene;2,4-dimethyl-6-propan-2-ylpyridine;methane;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole
CID 159200127
1-chloro-2,3-dimethylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine
CID 161261384
1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine
CID 161904298

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine?
The IUPAC name of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine (CID 162082266) is 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine.
What is the SMILES notation for 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine?
The canonical SMILES for 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine is C=C(C)CC.CCC(N)=O.Cc1c(Cl)c[n+]([O-])cc1Cl.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1F.Cc1c(F)cncc1F.Cc1cccnc1.Cc1ccncc1.Cc1cnc[nH]1.Cc1cncc(C)c1C.Cc1ncco1.Cn1ccnc1.
What is the InChIKey of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine?
The InChIKey is ZCMMERHUUMMDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H6Cl2.C7H6F2.C6H5Cl2NO.C6H5Cl2N.C6H5F2N.2C6H7N.C5H10.2C4H6N2.C4H5NO.C3H7NO/c1-6-4-9-5-7(2)8(6)3;2*1-5-6(8)3-2-4-7(5)9;1-4-5(7)2-9(10)3-6(4)8;2*1-4-5(7)2-9-3-6(4)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-4-5(2)3;1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-2-3(4)5/h4-5H,1-3H3;2*2-4H,1H3;2-3H,1H3;2*2-3H,1H3;2*2-5H,1H3;2,4H2,1,3H3;2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3;2H2,1H3,(H2,4,5).
What are the key properties of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine?
1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine has a molecular weight of 1456.27 g/mol, XLogP of 20.64, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;3,5-difluoro-4-methylpyridine;2-methylbut-1-ene;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;3-methylpyridine;4-methylpyridine;propanamide;3,4,5-trimethylpyridine is sourced from PubChem (CID 162082266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).