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

• ChemBase ID: 275802
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: c1(nc(on1)CC)c1c(Br)cccc1
• Canonical SMILES: CCc1onc(n1)c1ccccc1Br
• InChI: InChI=1S/C10H9BrN2O/c1-2-9-12-10(13-14-9)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3
• InChIKey: NBXMWJPFQWSYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072944-70-7
• MDL Number: MFCD11504917
• PubChem SID: 164331712
• PubChem CID: 46739144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.777695
• LogD (pH = 7.4): 3.777695
• Log P: 3.777695
• Molar Refractivity: 68.7756 cm^3
• Polarizability: 22.12525 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%; 95+%