3-benzylbenzimidazole-4-carboxylic acid

C15H12N2O2 — CID 83413316

IUPAC3-benzylbenzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(Cc3ccccc3)c12
InChIInChI=1S/C15H12N2O2/c18-15(19)12-7-4-8-13-14(12)17(10-16-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,19)
InChIKeyLRMZCOXYAZONHR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.78
Rot. Bonds3

About 3-benzylbenzimidazole-4-carboxylic acid

3-benzylbenzimidazole-4-carboxylic acid (PubChem CID 83413316) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-benzylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-benzylbenzimidazole-4-carboxylic acid
PubChem CID83413316
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-benzylbenzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(Cc3ccccc3)c12
InChIInChI=1S/C15H12N2O2/c18-15(19)12-7-4-8-13-14(12)17(10-16-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,19)
InChIKeyLRMZCOXYAZONHR-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933018
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 112577400
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
1-benzyl-7-methylbenzimidazole
CID 10933051
3-[(2,5-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933385
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077

Frequently Asked Questions

What is the IUPAC name of 3-benzylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-benzylbenzimidazole-4-carboxylic acid (CID 83413316) is 3-benzylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-benzylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-benzylbenzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(Cc3ccccc3)c12.
What is the InChIKey of 3-benzylbenzimidazole-4-carboxylic acid?
The InChIKey is LRMZCOXYAZONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c18-15(19)12-7-4-8-13-14(12)17(10-16-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,19).
What are the key properties of 3-benzylbenzimidazole-4-carboxylic acid?
3-benzylbenzimidazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 83413316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).