7-nitro-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 73432
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: [N+](=O)(c1c2c(ccc1)c(=O)[nH][nH]2)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH][nH]c2=O
• InChI: InChI=1S/C7H5N3O3/c11-7-4-2-1-3-5(10(12)13)6(4)8-9-7/h1-3H,(H2,8,9,11)
• InChIKey: DIMKMDUVYPSCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 7-nitro-1,2-dihydroindazol-3-one
• Synonyms: 1,2-Dihydro-7-nitro-3H-indazol-3-one

Database IDs

• CAS Number: 31775-97-0
• MDL Number: MFCD06245362
• PubChem SID: 162038352
• PubChem CID: 5708331

CALCULATED PROPERTIES

• Acid pKa: 6.4245553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4949436
• LogD (pH = 7.4): 0.59238434
• Log P: 1.5428276
• Molar Refractivity: 46.0837 cm^3
• Polarizability: 15.590568 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant