1H-benzimidazole-4-carboxylic acid

C8H6N2O2 — CID 2771758

IUPAC1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
InChIKeyVVQNAFBGAWCMLU-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.26
Rot. Bonds1

About 1H-benzimidazole-4-carboxylic acid

1H-benzimidazole-4-carboxylic acid (PubChem CID 2771758) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1H-benzimidazole-4-carboxylic acid
PubChem CID2771758
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
InChIKeyVVQNAFBGAWCMLU-UHFFFAOYSA-N
XLogP1.26
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
CID 174935397
1-deuteriobenzimidazole-4-carboxylic acid
CID 175827342
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
bis(1H-benzimidazol-4-yl)methanethione
CID 174817442
N-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110700901
N-(4-fluorophenyl)-1H-benzimidazole-4-carboxamide
CID 110700914
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
6-iodo-1H-benzimidazole-4-carboxylic acid
CID 131078743
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729
3-(1H-benzimidazol-4-yl)-2-(2-piperidin-1-ylethyl)benzoic acid
CID 154387075
N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
CID 110700889
4-(1H-benzimidazol-4-yl)piperazine-1-carboxylic acid
CID 20841019

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1H-benzimidazole-4-carboxylic acid (CID 2771758) is 1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]cnc12.
What is the InChIKey of 1H-benzimidazole-4-carboxylic acid?
The InChIKey is VVQNAFBGAWCMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12).
What are the key properties of 1H-benzimidazole-4-carboxylic acid?
1H-benzimidazole-4-carboxylic acid has a molecular weight of 162.15 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 2771758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).