3-iodo-5-nitro-1H-indazole

• ChemBase ID: 806283
• Molecular Formular: C7H4IN3O2
• Molecular Mass: 289.03003
• Monoisotopic Mass: 288.93482438
• SMILES: c1(n[nH]c2ccc(cc12)[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1cc2c(I)n[nH]c2cc1
• InChI: InChI=1S/C7H4IN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)
• InChIKey: UCTRCMYXPOXOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-nitro-1H-indazole
• IUPAC Traditional name: 3-iodo-5-nitro-1H-indazole
• Synonyms: 3-IODO-5-NITRO-1H-INDAZOLE

Database IDs

• CAS Number: 70315-69-4

CALCULATED PROPERTIES

• Acid pKa: 8.991709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1976871
• LogD (pH = 7.4): 2.1871164
• Log P: 2.197824
• Molar Refractivity: 55.4642 cm^3
• Polarizability: 21.88302 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%