ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 57779
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
• InChIKey: DNTKXLXLDDGVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05667194
• PubChem SID: 162062542
• PubChem CID: 6457478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.112806
• LogD (pH = 7.4): 3.112806
• Log P: 3.112806
• Molar Refractivity: 73.1411 cm^3
• Polarizability: 23.945433 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false