2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile

C15H10ClN3 — CID 104720532

IUPAC2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCc1cc(Cl)cc(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C15H10ClN3/c1-9-5-11(7-12(16)6-9)15-18-13-4-2-3-10(8-17)14(13)19-15/h2-7H,1H3,(H,18,19)
InChIKeyDCKOKKUZXLDCLO-UHFFFAOYSA-N
MW267.72 g/mol
LogP4.06
Rot. Bonds1

About 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile

2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 104720532) has the molecular formula C15H10ClN3 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile
PubChem CID104720532
Molecular FormulaC15H10ClN3
Molecular Weight267.72 g/mol
Exact Mass267.06
IUPAC Name2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCc1cc(Cl)cc(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C15H10ClN3/c1-9-5-11(7-12(16)6-9)15-18-13-4-2-3-10(8-17)14(13)19-15/h2-7H,1H3,(H,18,19)
InChIKeyDCKOKKUZXLDCLO-UHFFFAOYSA-N
XLogP4.06
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile (CID 104720532) is 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile is Cc1cc(Cl)cc(-c2nc3c(C#N)cccc3[nH]2)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is DCKOKKUZXLDCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3/c1-9-5-11(7-12(16)6-9)15-18-13-4-2-3-10(8-17)14(13)19-15/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile?
2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 267.72 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).