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

• ChemBase ID: 123905
• Molecular Formular: C7H8Cl2N2O2
• Molecular Mass: 223.05662
• Monoisotopic Mass: 221.99628287
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2O2/c1-4-10-6(8)7(9)11(4)3-5(12)13-2/h3H2,1-2H3
• InChIKey: LYILJJGIZAWNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218258
• PubChem CID: 49651920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9640521
• LogD (pH = 7.4): 0.9686127
• Log P: 0.96867114
• Molar Refractivity: 49.8759 cm^3
• Polarizability: 19.27102 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true