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

• ChemBase ID: 288051
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: O=C(c1nc(c2ccc(Br)cc2)no1)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
• InChIKey: RAYDPSXNIRALKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 861146-12-5
• MDL Number: MFCD09831978
• PubChem SID: 180673582
• PubChem CID: 46739115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7203636
• LogD (pH = 7.4): 3.7203636
• Log P: 3.3203635
• Molar Refractivity: 75.9591 cm^3
• Polarizability: 24.928843 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%