2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile

C16H13N3 — CID 104720542

IUPAC2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCc1ccc(C)c(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C16H13N3/c1-10-6-7-11(2)13(8-10)16-18-14-5-3-4-12(9-17)15(14)19-16/h3-8H,1-2H3,(H,18,19)
InChIKeyQJIJWFFKBBGCEA-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.72
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile

2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 104720542) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile
PubChem CID104720542
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCc1ccc(C)c(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C16H13N3/c1-10-6-7-11(2)13(8-10)16-18-14-5-3-4-12(9-17)15(14)19-16/h3-8H,1-2H3,(H,18,19)
InChIKeyQJIJWFFKBBGCEA-UHFFFAOYSA-N
XLogP3.72
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile (CID 104720542) is 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile is Cc1ccc(C)c(-c2nc3c(C#N)cccc3[nH]2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is QJIJWFFKBBGCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-10-6-7-11(2)13(8-10)16-18-14-5-3-4-12(9-17)15(14)19-16/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile?
2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).