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

• ChemBase ID: 291323
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: Cc1ccc(c2nc(c3ccc(Br)cc3)no2)cc1
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C15H11BrN2O/c1-10-2-4-12(5-3-10)15-17-14(18-19-15)11-6-8-13(16)9-7-11/h2-9H,1H3
• InChIKey: AGCMNVXEQKFLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 587006-12-0
• MDL Number: MFCD03723862
• PubChem SID: 180676854
• PubChem CID: 752268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4718714
• LogD (pH = 7.4): 5.4718714
• Log P: 5.4718714
• Molar Refractivity: 99.8508 cm^3
• Polarizability: 30.438171 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%