3-iodo-4-nitro-1H-indazole

• ChemBase ID: 43638
• Molecular Formular: C7H4IN3O2
• Molecular Mass: 289.03003
• Monoisotopic Mass: 288.93482438
• SMILES: c1ccc2c(c1[N+](=O)[O-])c(n[nH]2)I
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C7H4IN3O2/c8-7-6-4(9-10-7)2-1-3-5(6)11(12)13/h1-3H,(H,9,10)
• InChIKey: AOTAXYVEONHYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-nitro-1H-indazole
• IUPAC Traditional name: 3-iodo-4-nitro-1H-indazole
• Synonyms: 3-Iodo-4-nitro-1H-indazole

Database IDs

• CAS Number: 885521-22-2
• MDL Number: MFCD07781574
• PubChem SID: 162048401
• PubChem CID: 24728193

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.1977267
• LogD (pH = 7.4): 2.190177
• Log P: 2.197824
• Molar Refractivity: 56.4684 cm^3
• Polarizability: 21.892118 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.139518
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%