3-(4-chlorophenyl)-5-nitro-1H-indazole

• ChemBase ID: 797154
• Molecular Formular: C13H8ClN3O2
• Molecular Mass: 273.67452
• Monoisotopic Mass: 273.03050419
• SMILES: c1(n[nH]c2ccc(cc12)[N+](=O)[O-])c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClN3O2/c14-9-3-1-8(2-4-9)13-11-7-10(17(18)19)5-6-12(11)15-16-13/h1-7H,(H,15,16)
• InChIKey: NYKDPICRWADIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-nitro-1H-indazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-nitro-1H-indazole
• Synonyms: 3-(4-Chlorophenyl)-5-nitro-1H-indazole

Database IDs

• CAS Number: 1346808-74-9

CALCULATED PROPERTIES

• Acid pKa: 12.806184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8734045
• LogD (pH = 7.4): 3.8734105
• Log P: 3.8734121
• Molar Refractivity: 71.9626 cm^3
• Polarizability: 29.311995 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%