1-hydroxybenzimidazole-2-carboxylic acid

C8H6N2O3 — CID 4739145

IUPAC1-hydroxybenzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n1O
InChIInChI=1S/C8H6N2O3/c11-8(12)7-9-5-3-1-2-4-6(5)10(7)13/h1-4,13H,(H,11,12)
InChIKeyIHROBPZWETYCBZ-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.97
Rot. Bonds1

About 1-hydroxybenzimidazole-2-carboxylic acid

1-hydroxybenzimidazole-2-carboxylic acid (PubChem CID 4739145) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-hydroxybenzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxybenzimidazole-2-carboxylic acid
PubChem CID4739145
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name1-hydroxybenzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n1O
InChIInChI=1S/C8H6N2O3/c11-8(12)7-9-5-3-1-2-4-6(5)10(7)13/h1-4,13H,(H,11,12)
InChIKeyIHROBPZWETYCBZ-UHFFFAOYSA-N
XLogP0.97
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxybenzimidazole-2-carboxylic acid?
The IUPAC name of 1-hydroxybenzimidazole-2-carboxylic acid (CID 4739145) is 1-hydroxybenzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-hydroxybenzimidazole-2-carboxylic acid?
The canonical SMILES for 1-hydroxybenzimidazole-2-carboxylic acid is O=C(O)c1nc2ccccc2n1O.
What is the InChIKey of 1-hydroxybenzimidazole-2-carboxylic acid?
The InChIKey is IHROBPZWETYCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c11-8(12)7-9-5-3-1-2-4-6(5)10(7)13/h1-4,13H,(H,11,12).
What are the key properties of 1-hydroxybenzimidazole-2-carboxylic acid?
1-hydroxybenzimidazole-2-carboxylic acid has a molecular weight of 178.15 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybenzimidazole-2-carboxylic acid is sourced from PubChem (CID 4739145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).