6-chloro-4-nitro-1H-indazole

• ChemBase ID: 294641
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: [O-][N+](=O)c1c2cn[nH]c2cc(Cl)c1
• Canonical SMILES: Clc1cc2[nH]ncc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClN3O2/c8-4-1-6-5(3-9-10-6)7(2-4)11(12)13/h1-3H,(H,9,10)
• InChIKey: ALKXLVRDXHYCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-nitro-1H-indazole
• IUPAC Traditional name: 6-chloro-4-nitro-1H-indazole
• Synonyms: 6-Chloro-4-nitro-1H-indazole

Database IDs

• CAS Number: 885519-50-6
• MDL Number: MFCD07781380
• PubChem SID: 180680172
• PubChem CID: 24728128

CALCULATED PROPERTIES

• Acid pKa: 8.83687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8401405
• LogD (pH = 7.4): 1.8251258
• Log P: 1.8403366
• Molar Refractivity: 47.1984 cm^3
• Polarizability: 18.441053 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%