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

• ChemBase ID: 90145
• Molecular Formular: C14H8BrClN2O
• Molecular Mass: 335.58312
• Monoisotopic Mass: 333.95085257
• SMILES: Brc1c(cccc1)c1noc(n1)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1c1onc(n1)c1ccccc1Br
• InChI: InChI=1S/C14H8BrClN2O/c15-11-7-3-1-5-9(11)13-17-14(19-18-13)10-6-2-4-8-12(10)16/h1-8H
• InChIKey: QXTCOSGKUMUJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104723
• PubChem CID: 26967039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5362525
• LogD (pH = 7.4): 5.5362525
• Log P: 5.5362525
• Molar Refractivity: 99.6144 cm^3
• Polarizability: 30.630808 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant