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

• ChemBase ID: 117652
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(noc1CC(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C10H9N3O2/c1-7(14)5-9-12-10(13-15-9)8-3-2-4-11-6-8/h2-4,6H,5H2,1H3
• InChIKey: YIIFTIDHRAXEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653240
• PubChem SID: 162089706
• PubChem CID: 45496645

CALCULATED PROPERTIES

• Acid pKa: 11.434448
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3743485
• LogD (pH = 7.4): 1.380018
• Log P: 1.3801315
• Molar Refractivity: 64.2642 cm^3
• Polarizability: 20.440706 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.48

Product Information

• Purity: 95+%