1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid

C16H11N3O2 — CID 107800016

IUPAC1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid
SMILESCc1cccc(-n2cnc3c(C(=O)O)cccc32)c1C#N
InChIInChI=1S/C16H11N3O2/c1-10-4-2-6-13(12(10)8-17)19-9-18-15-11(16(20)21)5-3-7-14(15)19/h2-7,9H,1H3,(H,20,21)
InChIKeyYLSHQNQLSSHUES-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.90
Rot. Bonds2

About 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid

1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid (PubChem CID 107800016) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid
PubChem CID107800016
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid
SMILESCc1cccc(-n2cnc3c(C(=O)O)cccc32)c1C#N
InChIInChI=1S/C16H11N3O2/c1-10-4-2-6-13(12(10)8-17)19-9-18-15-11(16(20)21)5-3-7-14(15)19/h2-7,9H,1H3,(H,20,21)
InChIKeyYLSHQNQLSSHUES-UHFFFAOYSA-N
XLogP2.90
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)benzimidazole-4-carboxylic acid
CID 115542701
1-(5-bromo-4-fluoro-2-methylphenyl)benzimidazole-4-carboxylic acid
CID 107593291
3-(benzimidazol-1-yl)-2-methylbenzoic acid
CID 70364781
1-(2,5-difluorophenyl)benzimidazole-4-carboxylic acid
CID 115542827
1-(4-ethylphenyl)benzimidazole-4-carboxylic acid
CID 115542688
1-[3-(dimethylamino)phenyl]benzimidazole-4-carboxylic acid
CID 115543982
1-[5-(benzimidazol-1-yl)-2-phenylphenyl]benzimidazole-4-carboxylic acid
CID 141290744
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
1-(2-cyano-3-methylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
CID 107800415
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
CID 83019459
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
CID 114203796

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid (CID 107800016) is 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid is Cc1cccc(-n2cnc3c(C(=O)O)cccc32)c1C#N.
What is the InChIKey of 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid?
The InChIKey is YLSHQNQLSSHUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-10-4-2-6-13(12(10)8-17)19-9-18-15-11(16(20)21)5-3-7-14(15)19/h2-7,9H,1H3,(H,20,21).
What are the key properties of 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid?
1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-methylphenyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 107800016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).