1-(5-nitro-1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 90133
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1(c2ccc(cc2cn1)[N+](=O)[O-])C(=O)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cnn2C(=O)C
• InChI: InChI=1S/C9H7N3O3/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11/h2-5H,1H3
• InChIKey: JWCNYGFAYNMHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitro-1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitroindazol-1-yl)ethanone
• Synonyms: 1-(5-Nitro-1H-indazol-1-yl)ethan-1-one; 1-Acetyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 13436-55-0
• PubChem SID: 162076988
• PubChem CID: 23270880

CALCULATED PROPERTIES

• Acid pKa: 18.981016
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55610096
• LogD (pH = 7.4): 0.55610096
• Log P: 0.55610096
• Molar Refractivity: 52.6681 cm^3
• Polarizability: 20.277973 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant