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

• ChemBase ID: 275811
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: o1c(nnc1C(C)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)C(C)C
• InChI: InChI=1S/C11H11BrN2O/c1-7(2)10-13-14-11(15-10)8-3-5-9(12)6-4-8/h3-7H,1-2H3
• InChIKey: SOVFVPQNNITZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5-(propan-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-bromophenyl)-5-isopropyl-1,3,4-oxadiazole
• Synonyms: 2-(4-bromophenyl)-5-(propan-2-yl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD16670168
• PubChem SID: 164331721
• PubChem CID: 54593870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1147952
• LogD (pH = 7.4): 3.1147952
• Log P: 3.1147952
• Molar Refractivity: 73.3501 cm^3
• Polarizability: 23.940065 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%