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

• ChemBase ID: 123475
• Molecular Formular: C6H6I2N2O2
• Molecular Mass: 391.93298
• Monoisotopic Mass: 391.85187344
• SMILES: n1(c(c(nc1)I)I)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc(c1I)I
• InChI: InChI=1S/C6H6I2N2O2/c1-12-4(11)2-10-3-9-5(7)6(10)8/h3H,2H2,1H3
• InChIKey: QFNMDNSWDYAVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217828
• PubChem CID: 45491613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8063484
• LogD (pH = 7.4): 1.8131012
• Log P: 1.8131882
• Molar Refractivity: 59.4952 cm^3
• Polarizability: 24.618065 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true