2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile

C16H11Cl2N3 — CID 104719153

IUPAC2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2N3/c17-8-15-20-16-12(9-19)2-1-3-14(16)21(15)10-11-4-6-13(18)7-5-11/h1-7H,8,10H2
InChIKeyPSSTWPBZSKQUCC-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.35
Rot. Bonds3

About 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile (PubChem CID 104719153) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
PubChem CID104719153
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2N3/c17-8-15-20-16-12(9-19)2-1-3-14(16)21(15)10-11-4-6-13(18)7-5-11/h1-7H,8,10H2
InChIKeyPSSTWPBZSKQUCC-UHFFFAOYSA-N
XLogP4.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[(3-fluorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719254
2-(chloromethyl)-1-(pyridazin-3-ylmethyl)benzimidazole-4-carbonitrile
CID 106897010
2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719634
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
CID 106295026
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile (CID 104719153) is 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile?
The InChIKey is PSSTWPBZSKQUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c17-8-15-20-16-12(9-19)2-1-3-14(16)21(15)10-11-4-6-13(18)7-5-11/h1-7H,8,10H2.
What are the key properties of 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).