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

• ChemBase ID: 123472
• Molecular Formular: C6H8I2N2
• Molecular Mass: 361.95006
• Monoisotopic Mass: 361.87769427
• SMILES: n1(c(c(nc1)I)I)C(C)C
• Canonical SMILES: CC(n1cnc(c1I)I)C
• InChI: InChI=1S/C6H8I2N2/c1-4(2)10-3-9-5(7)6(10)8/h3-4H,1-2H3
• InChIKey: DAWGGCQDOJIJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diiodo-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 4,5-diiodo-1-isopropylimidazole
• Synonyms: 4,5-diiodo-1-isopropyl-1H-imidazole

Database IDs

• PubChem SID: 162217825
• PubChem CID: 45491719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9555972
• LogD (pH = 7.4): 2.963304
• Log P: 2.9634035
• Molar Refractivity: 57.8089 cm^3
• Polarizability: 23.5036 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true