3-iodo-6-nitro-1H-indazole

• ChemBase ID: 65256
• Molecular Formular: C7H4IN3O2
• Molecular Mass: 289.03003
• Monoisotopic Mass: 288.93482438
• SMILES: c1c(cc2[nH]nc(c2c1)I)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C7H4IN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
• InChIKey: GZCGNGLOCQEDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-nitro-1H-indazole
• IUPAC Traditional name: 3-iodo-6-nitro-1H-indazole
• Synonyms: 3-Iodo-6-nitro-1H-indazole

Database IDs

• CAS Number: 70315-70-7
• MDL Number: MFCD07781652
• PubChem SID: 162030995
• PubChem CID: 12475306

CALCULATED PROPERTIES

• Acid pKa: 8.3518715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1972282
• LogD (pH = 7.4): 2.1530135
• Log P: 2.197824
• Molar Refractivity: 55.4642 cm^3
• Polarizability: 21.886255 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%