3-(4-chlorophenyl)-5-(dichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 81253
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(Cl)Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-6-3-1-5(2-4-6)8-13-9(7(11)12)15-14-8/h1-4,7H
• InChIKey: ZFJQYZFDNNEMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-(dichloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-(dichloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-(4-chlorophenyl)-5-(dichloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01566231
• PubChem SID: 162068372
• PubChem CID: 2777122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9836805
• LogD (pH = 7.4): 3.9836805
• Log P: 3.9836805
• Molar Refractivity: 71.3065 cm^3
• Polarizability: 23.227303 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true