5-iodo-2-methyl-4-nitro-1H-imidazole

• ChemBase ID: 60178
• Molecular Formular: C4H4IN3O2
• Molecular Mass: 252.99793
• Monoisotopic Mass: 252.93482438
• SMILES: [nH]1c(nc(c1I)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1nc([nH]c1I)C
• InChI: InChI=1S/C4H4IN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
• InChIKey: MFMHRKLNVLTIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 4-iodo-2-methyl-5-nitro-3H-imidazole
• Synonyms: 5-Iodo-2-methyl-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD00210162
• PubChem SID: 162025919
• PubChem CID: 11118573

CALCULATED PROPERTIES

• Acid pKa: 8.084517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.607224
• LogD (pH = 7.4): 1.5292131
• Log P: 1.6083217
• Molar Refractivity: 42.7531 cm^3
• Polarizability: 16.523346 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false