2-(4-bromophenyl)-5-(prop-1-en-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 291321
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: C=C(c1nnc(c2ccc(Br)cc2)o1)C
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)C(=C)C
• InChI: InChI=1S/C11H9BrN2O/c1-7(2)10-13-14-11(15-10)8-3-5-9(12)6-4-8/h3-6H,1H2,2H3
• InChIKey: YUUBWQRLLKKXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1033201-91-0
• MDL Number: MFCD10699655
• PubChem SID: 180676852
• PubChem CID: 46738790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.16185
• LogD (pH = 7.4): 3.16185
• Log P: 3.16185
• Molar Refractivity: 73.1535 cm^3
• Polarizability: 23.833426 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%