2-(4,5-diiodo-1H-imidazol-1-yl)acetamide

• ChemBase ID: 123476
• Molecular Formular: C5H5I2N3O
• Molecular Mass: 376.92164
• Monoisotopic Mass: 376.8522078
• SMILES: n1(c(c(nc1)I)I)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1I)I
• InChI: InChI=1S/C5H5I2N3O/c6-4-5(7)10(2-9-4)1-3(8)11/h2H,1H2,(H2,8,11)
• InChIKey: SUYPTZUNGBWGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-diiodo-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4,5-diiodoimidazol-1-yl)acetamide
• Synonyms: 2-(4,5-diiodo-1H-imidazol-1-yl)acetamide

Database IDs

• PubChem SID: 162217829
• PubChem CID: 45492525

CALCULATED PROPERTIES

• Acid pKa: 13.271288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.928412
• LogD (pH = 7.4): 0.9353023
• Log P: 0.9353915
• Molar Refractivity: 56.5483 cm^3
• Polarizability: 23.22927 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true