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

• ChemBase ID: 90105
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1c(c2cccc(c2)Br)oc(n1)CC
• Canonical SMILES: CCc1nnc(o1)c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrN2O/c1-2-9-12-13-10(14-9)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3
• InChIKey: SWAUFAYIAMQUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957065-88-2
• MDL Number: MFCD09878384
• PubChem SID: 162076960
• PubChem CID: 26967004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5718088
• LogD (pH = 7.4): 2.571809
• Log P: 2.571809
• Molar Refractivity: 68.7756 cm^3
• Polarizability: 22.122473 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant