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

• ChemBase ID: 275820
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1c(noc1c1ccc(cc1)Br)C(C)C
• Canonical SMILES: Brc1ccc(cc1)c1onc(n1)C(C)C
• InChI: InChI=1S/C11H11BrN2O/c1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8/h3-7H,1-2H3
• InChIKey: PCZGSFLGTDNINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13881739
• PubChem SID: 164331730
• PubChem CID: 30029788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3143563
• LogD (pH = 7.4): 4.3143563
• Log P: 4.3143563
• Molar Refractivity: 73.2243 cm^3
• Polarizability: 23.939314 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 3.656

Product Information

• Purity: 95%