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

• ChemBase ID: 275812
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: o1c(nnc1c1ccc(cc1)Br)C1CC1
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C11H9BrN2O/c12-9-5-3-8(4-6-9)11-14-13-10(15-11)7-1-2-7/h3-7H,1-2H2
• InChIKey: IBZDJQPAVRCKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16670199
• PubChem SID: 164331722
• PubChem CID: 54593871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6510692
• LogD (pH = 7.4): 2.6510694
• Log P: 2.6510694
• Molar Refractivity: 71.5479 cm^3
• Polarizability: 23.236824 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%