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

• ChemBase ID: 123470
• Molecular Formular: C6H6Cl2N2O2
• Molecular Mass: 209.03004
• Monoisotopic Mass: 207.9806328
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2O2/c1-12-4(11)2-10-3-9-5(7)6(10)8/h3H,2H2,1H3
• InChIKey: RFCZCRJMGOZVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217823
• PubChem CID: 45491733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.84423554
• LogD (pH = 7.4): 0.8455891
• Log P: 0.8456064
• Molar Refractivity: 45.4352 cm^3
• Polarizability: 17.540453 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true