ethyl 5-ethenyl-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 287857
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: O=C(c1noc(C=C)n1)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)C=C
• InChI: InChI=1S/C7H8N2O3/c1-3-5-8-6(9-12-5)7(10)11-4-2/h3H,1,4H2,2H3
• InChIKey: UVDPMYFYUQZZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethenyl-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-ethenyl-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl 5-vinyl-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 163719-78-6
• MDL Number: MFCD16876094
• PubChem SID: 180673388
• PubChem CID: 45082667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6050233
• LogD (pH = 7.4): 1.6050233
• Log P: 1.6050233
• Molar Refractivity: 42.1973 cm^3
• Polarizability: 15.351874 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%