3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile

C16H13N3 — CID 122422823

IUPAC3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile
SMILESCc1ccc(-n2cnc3ccc(C#N)cc32)cc1C
InChIInChI=1S/C16H13N3/c1-11-3-5-14(7-12(11)2)19-10-18-15-6-4-13(9-17)8-16(15)19/h3-8,10H,1-2H3
InChIKeyHLNPHVWWZVTOLR-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.51
Rot. Bonds1

About 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile

3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile (PubChem CID 122422823) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile
PubChem CID122422823
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile
SMILESCc1ccc(-n2cnc3ccc(C#N)cc32)cc1C
InChIInChI=1S/C16H13N3/c1-11-3-5-14(7-12(11)2)19-10-18-15-6-4-13(9-17)8-16(15)19/h3-8,10H,1-2H3
InChIKeyHLNPHVWWZVTOLR-UHFFFAOYSA-N
XLogP3.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile (CID 122422823) is 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile is Cc1ccc(-n2cnc3ccc(C#N)cc32)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile?
The InChIKey is HLNPHVWWZVTOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-11-3-5-14(7-12(11)2)19-10-18-15-6-4-13(9-17)8-16(15)19/h3-8,10H,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile?
3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 122422823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).