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

• ChemBase ID: 123477
• Molecular Formular: C6H6I2N2O
• Molecular Mass: 375.93358
• Monoisotopic Mass: 375.85695882
• SMILES: n1(c(c(nc1)I)I)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cnc(c1I)I
• InChI: InChI=1S/C6H6I2N2O/c1-4(11)2-10-3-9-5(7)6(10)8/h3H,2H2,1H3
• InChIKey: ZTPWKKOTTYXPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217830
• PubChem CID: 45491452

CALCULATED PROPERTIES

• Acid pKa: 18.155872
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1446047
• LogD (pH = 7.4): 2.151674
• Log P: 2.151765
• Molar Refractivity: 58.2772 cm^3
• Polarizability: 23.806593 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true