1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-one

• ChemBase ID: 113242
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(noc1CC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-8(14)7-10-12-11(13-15-10)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: GJXFDOPCWOTFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-one
• IUPAC Traditional name: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-one
• Synonyms: 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)propan-2-one

Database IDs

• MDL Number: MFCD01995700
• PubChem SID: 162098904
• PubChem CID: 671378

CALCULATED PROPERTIES

• Acid pKa: 11.444272
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.613898
• LogD (pH = 7.4): 2.6138594
• Log P: 2.6138985
• Molar Refractivity: 66.4211 cm^3
• Polarizability: 21.311567 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.713

Product Information

• Purity: 95+%