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

• ChemBase ID: 803282
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: o1c(nnc1c1c(cccc1)Br)C=O
• Canonical SMILES: O=Cc1nnc(o1)c1ccccc1Br
• InChI: InChI=1S/C9H5BrN2O2/c10-7-4-2-1-3-6(7)9-12-11-8(5-13)14-9/h1-5H
• InChIKey: OSJQPVZKDVABNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1269484
• LogD (pH = 7.4): 2.1269484
• Log P: 2.1269484
• Molar Refractivity: 65.756 cm^3
• Polarizability: 20.553408 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%