5-nitro-1H-imidazole-2-carboxylic acid

• ChemBase ID: 292997
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: OC(=O)c1ncc([nH]1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc([nH]1)C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-4(9)3-5-1-2(6-3)7(10)11/h1H,(H,5,6)(H,8,9)
• InChIKey: LNPSXTPPQBEISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 4-nitro-3H-imidazole-2-carboxylic acid
• Synonyms: 5-Nitro-1H-imidazole-2-carboxylic acid

Database IDs

• CAS Number: 351990-51-7
• PubChem SID: 180678528
• PubChem CID: 4424209

CALCULATED PROPERTIES

• Acid pKa: 2.8693926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3382989
• LogD (pH = 7.4): -1.5660837
• Log P: -0.080821216
• Molar Refractivity: 31.32 cm^3
• Polarizability: 11.75583 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%