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

• ChemBase ID: 61588
• Molecular Formular: C8H6IN3O2
• Molecular Mass: 303.05661
• Monoisotopic Mass: 302.95047445
• SMILES: c12c(nn(c1ccc([N+](=O)[O-])c2)C)I
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(I)nn2C
• InChI: InChI=1S/C8H6IN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3
• InChIKey: PWYBPNMCKJCWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 3-iodo-1-methyl-5-nitroindazole
• Synonyms: 3-Iodo-1-methyl-5-nitro-1H-indazole

Database IDs

• MDL Number: MFCD19686128
• PubChem SID: 162027329
• PubChem CID: 56773842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3214998
• LogD (pH = 7.4): 2.3215
• Log P: 2.3215
• Molar Refractivity: 71.6844 cm^3
• Polarizability: 23.61083 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%