2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile

C16H12ClN3O — CID 104715332

IUPAC2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
SMILESCOc1ccccc1-n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H12ClN3O/c1-21-15-5-3-2-4-13(15)20-14-8-11(10-18)6-7-12(14)19-16(20)9-17/h2-8H,9H2,1H3
InChIKeyKREXANLMLXQYKK-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.64
Rot. Bonds3

About 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile

2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile (PubChem CID 104715332) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
PubChem CID104715332
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
SMILESCOc1ccccc1-n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H12ClN3O/c1-21-15-5-3-2-4-13(15)20-14-8-11(10-18)6-7-12(14)19-16(20)9-17/h2-8H,9H2,1H3
InChIKeyKREXANLMLXQYKK-UHFFFAOYSA-N
XLogP3.64
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.64
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-amino-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714757
4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile
CID 104849674
2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
CID 104715399
2-amino-3-(2-ethoxyphenyl)benzimidazole-5-carbonitrile
CID 104714819
6-chloro-2-(chloromethyl)-1-(2-ethoxyphenyl)benzimidazole
CID 115471046
2-(chloromethyl)-3-(2-methoxyphenyl)-6-methylimidazo[4,5-b]pyridine
CID 79300997
2-amino-3-(4-fluoro-2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714937
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 62377548
2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
CID 104715836
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
CID 115553377
3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 107791843

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile (CID 104715332) is 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile is COc1ccccc1-n1c(CCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile?
The InChIKey is KREXANLMLXQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-21-15-5-3-2-4-13(15)20-14-8-11(10-18)6-7-12(14)19-16(20)9-17/h2-8H,9H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).