6-cyano-1H-benzimidazole-2-carboxylic acid

C9H5N3O2 — CID 46227817

IUPAC6-cyano-1H-benzimidazole-2-carboxylic acid
SMILESN#Cc1ccc2nc(C(=O)O)[nH]c2c1
InChIInChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-8(11-6)9(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyBVHHTDXFMXBIJX-UHFFFAOYSA-N
MW187.16 g/mol
LogP1.13
Rot. Bonds1

About 6-cyano-1H-benzimidazole-2-carboxylic acid

6-cyano-1H-benzimidazole-2-carboxylic acid (PubChem CID 46227817) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 6-cyano-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-1H-benzimidazole-2-carboxylic acid
PubChem CID46227817
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name6-cyano-1H-benzimidazole-2-carboxylic acid
SMILESN#Cc1ccc2nc(C(=O)O)[nH]c2c1
InChIInChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-8(11-6)9(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyBVHHTDXFMXBIJX-UHFFFAOYSA-N
XLogP1.13
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 6-cyano-1H-benzimidazole-2-carboxylic acid (CID 46227817) is 6-cyano-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 6-cyano-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 6-cyano-1H-benzimidazole-2-carboxylic acid is N#Cc1ccc2nc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-cyano-1H-benzimidazole-2-carboxylic acid?
The InChIKey is BVHHTDXFMXBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-8(11-6)9(13)14/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 6-cyano-1H-benzimidazole-2-carboxylic acid?
6-cyano-1H-benzimidazole-2-carboxylic acid has a molecular weight of 187.16 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 46227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).