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

• ChemBase ID: 43511
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]2)[N+](=O)[O-]
• Canonical SMILES: O=c1[nH][nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h1-3H,(H2,8,9,11)
• InChIKey: XGSFRTHYHRTUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 5-nitro-1,2-dihydroindazol-3-one
• Synonyms: 5-Nitro-3-oxoindazoline; 5-Nitroindazolin-3-one; 2,3-Dihydro-5-nitro-3-oxo-1H-indazole; 1,2-Dihydro-5-nitro-3H-indazol-3-one; 5-Nitro-1,2-dihydro-3H-indazol-3-one; 5-nitro-1H-indazol-3(2H)-one

Database IDs

• CAS Number: 61346-19-8
• MDL Number: MFCD00012418
• PubChem SID: 162048274
• PubChem CID: 5374661

CALCULATED PROPERTIES

• Acid pKa: 8.303171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5421572
• LogD (pH = 7.4): 1.4926671
• Log P: 1.5428276
• Molar Refractivity: 45.0795 cm^3
• Polarizability: 15.587794 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282 °C; 280-282°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%