4-iodo-1H-imidazole-2-carbaldehyde

• ChemBase ID: 802310
• Molecular Formular: C4H3IN2O
• Molecular Mass: 221.98389
• Monoisotopic Mass: 221.92901073
• SMILES: [nH]1c(nc(c1)I)C=O
• Canonical SMILES: Ic1c[nH]c(n1)C=O
• InChI: InChI=1S/C4H3IN2O/c5-3-1-6-4(2-8)7-3/h1-2H,(H,6,7)
• InChIKey: LBBNSPSCRAUHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-iodo-1H-imidazole-2-carbaldehyde
• Synonyms: 4-IODO-1H-IMIDAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 82322-25-6

CALCULATED PROPERTIES

• Acid pKa: 8.891417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1945055
• LogD (pH = 7.4): 1.1817776
• Log P: 1.1950479
• Molar Refractivity: 38.1314 cm^3
• Polarizability: 14.623781 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%