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

• ChemBase ID: 275804
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1c(noc1C(C)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1noc(n1)C(C)C
• InChI: InChI=1S/C11H11BrN2O/c1-7(2)11-13-10(14-15-11)8-4-3-5-9(12)6-8/h3-7H,1-2H3
• InChIKey: LNQQESYCBSQBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381950
• PubChem SID: 164331714
• PubChem CID: 54593867

CALCULATED PROPERTIES

• Molar Refractivity: 73.3501 cm^3
• Polarizability: 23.938896 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3143563
• LogD (pH = 7.4): 4.3143563
• Log P: 4.3143563

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.656

Product Information

• Purity: 95%