2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile

C16H11Cl2N3 — CID 107799721

IUPAC2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile
SMILESCc1cccc(-n2c(CCl)nc3c(Cl)cccc32)c1C#N
InChIInChI=1S/C16H11Cl2N3/c1-10-4-2-6-13(11(10)9-19)21-14-7-3-5-12(18)16(14)20-15(21)8-17/h2-7H,8H2,1H3
InChIKeyUDJSQAOUZBVVES-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.60
Rot. Bonds2

About 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile

2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile (PubChem CID 107799721) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile
PubChem CID107799721
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile
SMILESCc1cccc(-n2c(CCl)nc3c(Cl)cccc32)c1C#N
InChIInChI=1S/C16H11Cl2N3/c1-10-4-2-6-13(11(10)9-19)21-14-7-3-5-12(18)16(14)20-15(21)8-17/h2-7H,8H2,1H3
InChIKeyUDJSQAOUZBVVES-UHFFFAOYSA-N
XLogP4.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-6-methylbenzonitrile
CID 107799719
4-chloro-1-(3-chloro-2-fluorophenyl)-2-(chloromethyl)benzimidazole
CID 104837582
2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 60789752
2-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-6-methylbenzonitrile
CID 107799678
4-chloro-2-(chloromethyl)-1-(2,5-dibromophenyl)benzimidazole
CID 104837784
2-(chloromethyl)-1-(2-chloro-6-methylphenyl)-4-fluorobenzimidazole
CID 66251217
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
4-chloro-1-(5-chloro-2-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 104837476
1-(5-bromo-2,4-difluorophenyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 102854323
4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 104837444
4-chloro-2-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)benzimidazole
CID 104838594
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-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile (CID 107799721) is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile is Cc1cccc(-n2c(CCl)nc3c(Cl)cccc32)c1C#N.
What is the InChIKey of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile?
The InChIKey is UDJSQAOUZBVVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c1-10-4-2-6-13(11(10)9-19)21-14-7-3-5-12(18)16(14)20-15(21)8-17/h2-7H,8H2,1H3.
What are the key properties of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile?
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-6-methylbenzonitrile is sourced from PubChem (CID 107799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).