1-benzyl-4,5-diiodo-1H-imidazole

• ChemBase ID: 123473
• Molecular Formular: C10H8I2N2
• Molecular Mass: 409.99286
• Monoisotopic Mass: 409.87769427
• SMILES: n1(c(c(nc1)I)I)Cc1ccccc1
• Canonical SMILES: Ic1ncn(c1I)Cc1ccccc1
• InChI: InChI=1S/C10H8I2N2/c11-9-10(12)14(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: ZQTHKQZABKBYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4,5-diiodo-1H-imidazole
• IUPAC Traditional name: 1-benzyl-4,5-diiodoimidazole
• Synonyms: 1-benzyl-4,5-diiodo-1H-imidazole

Database IDs

• PubChem SID: 162217826
• PubChem CID: 11350384

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9214206
• LogD (pH = 7.4): 3.9288697
• Log P: 3.9289658
• Molar Refractivity: 73.2541 cm^3
• Polarizability: 29.161198 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true