3-iodo-7-nitro-1H-indazole

• ChemBase ID: 22411
• Molecular Formular: C7H4IN3O2
• Molecular Mass: 289.03003
• Monoisotopic Mass: 288.93482438
• SMILES: c1ccc(c2c1c(n[nH]2)I)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]nc2I
• InChI: InChI=1S/C7H4IN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
• InChIKey: CVQKINXVUVZMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-7-nitro-1H-indazole
• IUPAC Traditional name: 3-iodo-7-nitro-1H-indazole
• Synonyms: 3-Iodo-7-nitroindazole

Database IDs

• CAS Number: 864724-64-1
• MDL Number: MFCD09027004
• PubChem SID: 160985718
• PubChem CID: 12194792

CALCULATED PROPERTIES

• Acid pKa: 9.674063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1977956
• LogD (pH = 7.4): 2.195576
• Log P: 2.197824
• Molar Refractivity: 56.4684 cm^3
• Polarizability: 21.891537 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%