2-(2-nitrophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 73651
• Molecular Formular: C14H9N3O4
• Molecular Mass: 283.23896
• Monoisotopic Mass: 283.05930578
• SMILES: n1c(c2c(cccc2)[N+](=O)[O-])[nH]c2ccc(cc12)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H9N3O4/c18-14(19)8-5-6-10-11(7-8)16-13(15-10)9-3-1-2-4-12(9)17(20)21/h1-7H,(H,15,16)(H,18,19)
• InChIKey: VFGDEJPRBPXJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-nitrophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 5-Carboxy-2-(2-nitrophenyl)-1H-benzimidazole; 2-(2-Nitrophenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 190121-93-8
• MDL Number: MFCD01159447
• PubChem SID: 162038570
• PubChem CID: 10016663

CALCULATED PROPERTIES

• Acid pKa: 3.203568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1757582
• LogD (pH = 7.4): -0.37826777
• Log P: 2.2896223
• Molar Refractivity: 84.651 cm^3
• Polarizability: 29.112242 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful