5-nitro-1H-indazole-7-carboxylic acid

• ChemBase ID: 76724
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: n1cc2c(c(cc(c2)[N+](=O)[O-])C(=O)O)[nH]1
• Canonical SMILES: [O-][N+](=O)c1cc2cn[nH]c2c(c1)C(=O)O
• InChI: InChI=1S/C8H5N3O4/c12-8(13)6-2-5(11(14)15)1-4-3-9-10-7(4)6/h1-3H,(H,9,10)(H,12,13)
• InChIKey: NQJHZWSGEIJEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indazole-7-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-indazole-7-carboxylic acid
• Synonyms: 5-Nitro-1H-indazole-7-carboxylic acid

Database IDs

• MDL Number: MFCD03792672
• PubChem SID: 162041627
• PubChem CID: 1384031

CALCULATED PROPERTIES

• Acid pKa: 2.5600624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9487203
• LogD (pH = 7.4): -2.6149516
• Log P: 0.89387476
• Molar Refractivity: 50.654 cm^3
• Polarizability: 18.938 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant