1-methylbenzimidazole-5-carboxylic acid

C9H8N2O2 — CID 4913063

IUPAC1-methylbenzimidazole-5-carboxylic acid
SMILESCn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
InChIKeyKAJLCBKTWRUQOI-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.27
Rot. Bonds1

About 1-methylbenzimidazole-5-carboxylic acid

1-methylbenzimidazole-5-carboxylic acid (PubChem CID 4913063) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methylbenzimidazole-5-carboxylic acid
PubChem CID4913063
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1-methylbenzimidazole-5-carboxylic acid
SMILESCn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
InChIKeyKAJLCBKTWRUQOI-UHFFFAOYSA-N
XLogP1.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-methylbenzimidazole-5-carboxylic acid (CID 4913063) is 1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methylbenzimidazole-5-carboxylic acid is Cn1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is KAJLCBKTWRUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13).
What are the key properties of 1-methylbenzimidazole-5-carboxylic acid?
1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 4913063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).