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

• ChemBase ID: 275816
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1c(onc1CC)c1cc(Br)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrN2O/c1-2-9-12-10(14-13-9)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3
• InChIKey: AIDNXYKVXYXSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381951
• PubChem SID: 164331726
• PubChem CID: 54593873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7776947
• LogD (pH = 7.4): 3.777695
• Log P: 3.777695
• Molar Refractivity: 68.6498 cm^3
• Polarizability: 22.121744 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%