3-methyl-4-nitrobenzimidazole-5-carboxylic acid

C9H7N3O4 — CID 130407383

IUPAC3-methyl-4-nitrobenzimidazole-5-carboxylic acid
SMILESCn1cnc2ccc(C(=O)O)c([N+](=O)[O-])c21
InChIInChI=1S/C9H7N3O4/c1-11-4-10-6-3-2-5(9(13)14)7(8(6)11)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyULTWXVGPYIVGTN-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.18
Rot. Bonds2

About 3-methyl-4-nitrobenzimidazole-5-carboxylic acid

3-methyl-4-nitrobenzimidazole-5-carboxylic acid (PubChem CID 130407383) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 3-methyl-4-nitrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-nitrobenzimidazole-5-carboxylic acid
PubChem CID130407383
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name3-methyl-4-nitrobenzimidazole-5-carboxylic acid
SMILESCn1cnc2ccc(C(=O)O)c([N+](=O)[O-])c21
InChIInChI=1S/C9H7N3O4/c1-11-4-10-6-3-2-5(9(13)14)7(8(6)11)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyULTWXVGPYIVGTN-UHFFFAOYSA-N
XLogP1.18
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-4-nitrobenzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitrobenzimidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-4-nitrobenzimidazole-5-carboxylic acid (CID 130407383) is 3-methyl-4-nitrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-nitrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-nitrobenzimidazole-5-carboxylic acid is Cn1cnc2ccc(C(=O)O)c([N+](=O)[O-])c21.
What is the InChIKey of 3-methyl-4-nitrobenzimidazole-5-carboxylic acid?
The InChIKey is ULTWXVGPYIVGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-11-4-10-6-3-2-5(9(13)14)7(8(6)11)12(15)16/h2-4H,1H3,(H,13,14).
What are the key properties of 3-methyl-4-nitrobenzimidazole-5-carboxylic acid?
3-methyl-4-nitrobenzimidazole-5-carboxylic acid has a molecular weight of 221.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 130407383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).