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

• ChemBase ID: 275821
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: n1c(noc1c1ccc(cc1)Br)C1CC1
• Canonical SMILES: Brc1ccc(cc1)c1onc(n1)C1CC1
• InChI: InChI=1S/C11H9BrN2O/c12-9-5-3-8(4-6-9)11-13-10(14-15-11)7-1-2-7/h3-7H,1-2H2
• InChIKey: QDAUMIKRVHUERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381953
• PubChem SID: 164331731
• PubChem CID: 54593875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.843922
• LogD (pH = 7.4): 3.8439221
• Log P: 3.8439221
• Molar Refractivity: 71.4221 cm^3
• Polarizability: 23.236095 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%