5-nitro-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 288101
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: OC(=O)c1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5N3O4/c12-8(13)7-9-5-2-1-4(11(14)15)3-6(5)10-7/h1-3H,(H,9,10)(H,12,13)
• InChIKey: GSEMJEXTHJEELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-Nitro-1H-benzo[d]imidazole-2-carboxylic acid

Database IDs

• CAS Number: 73903-18-1
• MDL Number: MFCD09832097
• PubChem SID: 180673632
• PubChem CID: 10560239

CALCULATED PROPERTIES

• Acid pKa: 3.2085068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0403185
• LogD (pH = 7.4): -2.155029
• Log P: 1.234616
• Molar Refractivity: 48.0224 cm^3
• Polarizability: 18.95408 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%