2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile

C16H12ClN3 — CID 104720876

IUPAC2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
SMILESCn1c(Cc2ccccc2Cl)nc2c(C#N)cccc21
InChIInChI=1S/C16H12ClN3/c1-20-14-8-4-6-12(10-18)16(14)19-15(20)9-11-5-2-3-7-13(11)17/h2-8H,9H2,1H3
InChIKeyRLXUAGQBIPBRLU-UHFFFAOYSA-N
MW281.75 g/mol
LogP3.69
Rot. Bonds2

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

2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile (PubChem CID 104720876) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
PubChem CID104720876
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
SMILESCn1c(Cc2ccccc2Cl)nc2c(C#N)cccc21
InChIInChI=1S/C16H12ClN3/c1-20-14-8-4-6-12(10-18)16(14)19-15(20)9-11-5-2-3-7-13(11)17/h2-8H,9H2,1H3
InChIKeyRLXUAGQBIPBRLU-UHFFFAOYSA-N
XLogP3.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxyphenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720782
2-(2,2-dimethylpropyl)-1-methylbenzimidazole-4-carbonitrile
CID 113445193
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
CID 104720828
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(3,5-dichlorophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720958
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
[2-[(2-chloro-6-fluorophenyl)methyl]-1-methylbenzimidazol-4-yl]methanamine
CID 104721561
2-amino-1-[2-(2-methylphenyl)ethyl]benzimidazole-4-carbonitrile
CID 104719063
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
CID 104719818
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile (CID 104720876) is 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile is Cn1c(Cc2ccccc2Cl)nc2c(C#N)cccc21.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile?
The InChIKey is RLXUAGQBIPBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-20-14-8-4-6-12(10-18)16(14)19-15(20)9-11-5-2-3-7-13(11)17/h2-8H,9H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile?
2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile has a molecular weight of 281.75 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).