5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

• ChemBase ID: 86381
• Molecular Formular: C12H10Cl2N2O
• Molecular Mass: 269.1266
• Monoisotopic Mass: 268.01701831
• SMILES: n1c(C2CCC2)onc1c1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1c1noc(n1)C1CCC1)Cl
• InChI: InChI=1S/C12H10Cl2N2O/c13-8-5-2-6-9(14)10(8)11-15-12(17-16-11)7-3-1-4-7/h2,5-7H,1,3-4H2
• InChIKey: UDLGLGRKHCHBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• Synonyms: 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01765347
• PubChem SID: 162073497
• PubChem CID: 2798669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.620792
• LogD (pH = 7.4): 4.620792
• Log P: 4.620792
• Molar Refractivity: 78.1357 cm^3
• Polarizability: 26.093433 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true