5-ethenyl-3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 272896
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1c(noc1C=C)c1ccccc1
• Canonical SMILES: C=Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c1-2-9-11-10(12-13-9)8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: WSTDQQDNFXEASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-ethenyl-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-ethenyl-3-phenyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD18785457
• PubChem SID: 164328806
• PubChem CID: 14373585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.256724
• LogD (pH = 7.4): 3.2567244
• Log P: 3.2567244
• Molar Refractivity: 61.1736 cm^3
• Polarizability: 19.233334 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%