5-(pyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 121534
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: o1c(n[nH]c1=O)c1ccncc1
• Canonical SMILES: O=c1[nH]nc(o1)c1ccncc1
• InChI: InChI=1S/C7H5N3O2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
• InChIKey: ZSRKMMIFJWHGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one
• Synonyms: 5-(pyridin-4-yl)-1,3,4-oxadiazol-2(3H)-one

Database IDs

• PubChem SID: 162215887
• PubChem CID: 312924

CALCULATED PROPERTIES

• Acid pKa: 7.2520275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41604143
• LogD (pH = 7.4): 0.1267648
• Log P: 0.44393754
• Molar Refractivity: 39.7294 cm^3
• Polarizability: 15.07023 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true