5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid

C9H5N3O3 — CID 68867632

IUPAC5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2C(=O)O
InChIInChI=1S/C9H5N3O3/c10-4-5-1-2-7-6(3-5)11-8(13)12(7)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKeyVFEICEVQUQOSLE-UHFFFAOYSA-N
MW203.16 g/mol
LogP0.73
Rot. Bonds

About 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid

5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid (PubChem CID 68867632) has the molecular formula C9H5N3O3 and a molecular weight of 203.16 g/mol. Its IUPAC name is 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid
PubChem CID68867632
Molecular FormulaC9H5N3O3
Molecular Weight203.16 g/mol
Exact Mass203.03
IUPAC Name5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2C(=O)O
InChIInChI=1S/C9H5N3O3/c10-4-5-1-2-7-6(3-5)11-8(13)12(7)9(14)15/h1-3H,(H,11,13)(H,14,15)
InChIKeyVFEICEVQUQOSLE-UHFFFAOYSA-N
XLogP0.73
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid?
The IUPAC name of 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid (CID 68867632) is 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid.
What is the SMILES notation for 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid?
The canonical SMILES for 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid is N#Cc1ccc2c(c1)[nH]c(=O)n2C(=O)O.
What is the InChIKey of 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid?
The InChIKey is VFEICEVQUQOSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3/c10-4-5-1-2-7-6(3-5)11-8(13)12(7)9(14)15/h1-3H,(H,11,13)(H,14,15).
What are the key properties of 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid?
5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid has a molecular weight of 203.16 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-oxo-3H-benzimidazole-1-carboxylic acid is sourced from PubChem (CID 68867632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).