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

• ChemBase ID: 806597
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c1(=O)[nH]n(c2ccc(cc12)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)[nH]n2Cc1ccccc1
• InChI: InChI=1S/C14H11N3O3/c18-14-12-8-11(17(19)20)6-7-13(12)16(15-14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,18)
• InChIKey: MWUWHJNIEUTQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-nitro-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 1-benzyl-5-nitro-2H-indazol-3-one
• Synonyms: 1-BENZYL-1,2-DIHYDRO-5-NITROINDAZOL-3-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.473232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6642168
• LogD (pH = 7.4): 2.6642165
• Log P: 2.6642168
• Molar Refractivity: 83.4974 cm^3
• Polarizability: 26.888218 Å^3
• Polar Surface Area: 75.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%