3-phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 123497
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: [nH]1c(noc1=O)c1ccccc1
• Canonical SMILES: O=c1onc([nH]1)c1ccccc1
• InChI: InChI=1S/C8H6N2O2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
• InChIKey: LMBDRBXGTCUBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00956166
• PubChem SID: 162217850
• PubChem CID: 73819

CALCULATED PROPERTIES

• Acid pKa: 9.233106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6615388
• LogD (pH = 7.4): 1.6560051
• Log P: 1.66161
• Molar Refractivity: 41.8863 cm^3
• Polarizability: 15.922044 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%