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

• ChemBase ID: 90149
• Molecular Formular: C14H8BrN3O3
• Molecular Mass: 346.13562
• Monoisotopic Mass: 344.97490313
• SMILES: Brc1c(cccc1)c1noc(n1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: Brc1ccccc1c1noc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8BrN3O3/c15-12-7-2-1-6-11(12)13-16-14(21-17-13)9-4-3-5-10(8-9)18(19)20/h1-8H
• InChIKey: ASDXLNFEXGGMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000339-27-4
• PubChem SID: 162104725
• PubChem CID: 26967044

CALCULATED PROPERTIES

• Log P: 4.9279575
• Molar Refractivity: 101.1301 cm^3
• Polarizability: 30.68027 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9279575
• LogD (pH = 7.4): 4.9279575

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%