1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

• ChemBase ID: 117649
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: n1c(noc1CC(=O)C)c1ccc(cc1)Br
• Canonical SMILES: CC(=O)Cc1onc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrN2O2/c1-7(15)6-10-13-11(14-16-10)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
• InChIKey: IILFDBOMWLIDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
• IUPAC Traditional name: 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
• Synonyms: 1-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

Database IDs

• MDL Number: MFCD16653238
• PubChem SID: 162091139
• PubChem CID: 45496643

CALCULATED PROPERTIES

• Acid pKa: 11.444159
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.385644
• LogD (pH = 7.4): 3.385605
• Log P: 3.3856444
• Molar Refractivity: 74.0439 cm^3
• Polarizability: 24.16725 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.511

Product Information

• Purity: 95+%