4-formyl-1H-benzimidazole-2-carboxylic acid

C9H6N2O3 — CID 131169172

IUPAC4-formyl-1H-benzimidazole-2-carboxylic acid
SMILESO=Cc1cccc2[nH]c(C(=O)O)nc12
InChIInChI=1S/C9H6N2O3/c12-4-5-2-1-3-6-7(5)11-8(10-6)9(13)14/h1-4H,(H,10,11)(H,13,14)
InChIKeyUWCSRVQCZHJWMD-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.07
Rot. Bonds2

About 4-formyl-1H-benzimidazole-2-carboxylic acid

4-formyl-1H-benzimidazole-2-carboxylic acid (PubChem CID 131169172) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-formyl-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1H-benzimidazole-2-carboxylic acid
PubChem CID131169172
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name4-formyl-1H-benzimidazole-2-carboxylic acid
SMILESO=Cc1cccc2[nH]c(C(=O)O)nc12
InChIInChI=1S/C9H6N2O3/c12-4-5-2-1-3-6-7(5)11-8(10-6)9(13)14/h1-4H,(H,10,11)(H,13,14)
InChIKeyUWCSRVQCZHJWMD-UHFFFAOYSA-N
XLogP1.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4-formyl-1H-benzimidazole-2-carboxylic acid (CID 131169172) is 4-formyl-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-formyl-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-formyl-1H-benzimidazole-2-carboxylic acid is O=Cc1cccc2[nH]c(C(=O)O)nc12.
What is the InChIKey of 4-formyl-1H-benzimidazole-2-carboxylic acid?
The InChIKey is UWCSRVQCZHJWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-4-5-2-1-3-6-7(5)11-8(10-6)9(13)14/h1-4H,(H,10,11)(H,13,14).
What are the key properties of 4-formyl-1H-benzimidazole-2-carboxylic acid?
4-formyl-1H-benzimidazole-2-carboxylic acid has a molecular weight of 190.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 131169172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).