ethyl 5-nitro-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate

• ChemBase ID: 802389
• Molecular Formular: C10H9N3O5
• Molecular Mass: 251.19556
• Monoisotopic Mass: 251.0542204
• SMILES: c1(=O)[nH]n(c2ccc(cc12)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)n1[nH]c(=O)c2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O5/c1-2-18-10(15)12-8-4-3-6(13(16)17)5-7(8)9(14)11-12/h3-5H,2H2,1H3,(H,11,14)
• InChIKey: PZZXOYLHFQSEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-3-oxo-2H-indazole-1-carboxylate
• Synonyms: ETHYL 5-NITRO-3-OXO-2,3-DIHYDRO-1H-INDAZOLE-1-CARBOXYLATE

Database IDs

• CAS Number: 178160-22-0

CALCULATED PROPERTIES

• Acid pKa: 10.107814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0588993
• LogD (pH = 7.4): 1.0581555
• Log P: 1.0589087
• Molar Refractivity: 59.3113 cm^3
• Polarizability: 21.940628 Å^3
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%