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

• ChemBase ID: 259587
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(c2nnco2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)c1nnco1
• InChI: InChI=1S/C7H5N3O2/c11-6-2-1-5(3-8-6)7-10-9-4-12-7/h1-4H,(H,8,11)
• InChIKey: IHIZAFFHUCXEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858101
• PubChem SID: 164315497
• PubChem CID: 42962703

CALCULATED PROPERTIES

• Acid pKa: 11.106882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1082559
• LogD (pH = 7.4): -1.1083305
• Log P: -1.1082549
• Molar Refractivity: 42.8251 cm^3
• Polarizability: 14.8134165 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.918

Product Information

• Purity: 95%