3-(4-chlorophenyl)-5-ethenyl-1,2,4-oxadiazole

• ChemBase ID: 272895
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1c(noc1C=C)c1ccc(cc1)Cl
• Canonical SMILES: C=Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN2O/c1-2-9-12-10(13-14-9)7-3-5-8(11)6-4-7/h2-6H,1H2
• InChIKey: BIYFYDZQYIVQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-ethenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-ethenyl-1,2,4-oxadiazole
• Synonyms: 3-(4-chlorophenyl)-5-ethenyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD18917241
• PubChem SID: 164328805
• PubChem CID: 53620611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8209124
• LogD (pH = 7.4): 3.8209124
• Log P: 3.8209124
• Molar Refractivity: 65.9784 cm^3
• Polarizability: 21.102568 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%