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

• ChemBase ID: 118784
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(noc1CC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)Cc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)12-13-11(16-14-12)7-9(2)15/h3-6H,7H2,1-2H3
• InChIKey: YCDTXXZEXVUCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971407
• PubChem SID: 162098736
• PubChem CID: 13949992

CALCULATED PROPERTIES

• Acid pKa: 11.445068
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.113705
• LogD (pH = 7.4): 3.1136663
• Log P: 3.1137056
• Molar Refractivity: 71.4623 cm^3
• Polarizability: 23.073109 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.011
• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%; 95+%