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

• ChemBase ID: 803164
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: o1nc(nc1C=O)c1cc(ccc1)Br
• Canonical SMILES: O=Cc1onc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C9H5BrN2O2/c10-7-3-1-2-6(4-7)9-11-8(5-13)14-12-9/h1-5H
• InChIKey: YMZWVSCQJKNRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC Traditional name: 3-(3-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
• Synonyms: 3-(3-BROMOPHENYL)-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4102035
• LogD (pH = 7.4): 3.4102035
• Log P: 3.4102035
• Molar Refractivity: 65.756 cm^3
• Polarizability: 20.547554 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%