2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile

C16H13ClN4 — CID 107799678

IUPAC2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile
SMILESCc1ccc2nc(CCl)n(-c3cccc(C)c3C#N)c2n1
InChIInChI=1S/C16H13ClN4/c1-10-4-3-5-14(12(10)9-18)21-15(8-17)20-13-7-6-11(2)19-16(13)21/h3-7H,8H2,1-2H3
InChIKeyZJHYOIXNOSPDBY-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.65
Rot. Bonds2

About 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile

2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile (PubChem CID 107799678) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile
PubChem CID107799678
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile
SMILESCc1ccc2nc(CCl)n(-c3cccc(C)c3C#N)c2n1
InChIInChI=1S/C16H13ClN4/c1-10-4-3-5-14(12(10)9-18)21-15(8-17)20-13-7-6-11(2)19-16(13)21/h3-7H,8H2,1-2H3
InChIKeyZJHYOIXNOSPDBY-UHFFFAOYSA-N
XLogP3.65
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-(2-ethylphenyl)-5-methylimidazo[4,5-b]pyridine
CID 81135805
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile
CID 107799721
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile
CID 107799719
2-(chloromethyl)-3-(2,6-difluorophenyl)-5-methylimidazo[4,5-b]pyridine
CID 81136447
2-(chloromethyl)-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 79295003
2-(1-chloroethyl)-5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 81135529
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
CID 115553377
2-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-5-methylimidazo[4,5-b]pyridine
CID 81141626
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 62377548
2-(chloromethyl)-3-(3-iodo-2-methylphenyl)imidazo[4,5-b]pyridine
CID 114257731
5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-amine
CID 81138231
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-fluorobenzonitrile
CID 79277087

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile (CID 107799678) is 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile is Cc1ccc2nc(CCl)n(-c3cccc(C)c3C#N)c2n1.
What is the InChIKey of 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile?
The InChIKey is ZJHYOIXNOSPDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-10-4-3-5-14(12(10)9-18)21-15(8-17)20-13-7-6-11(2)19-16(13)21/h3-7H,8H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile?
2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile is sourced from PubChem (CID 107799678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).