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

• ChemBase ID: 291320
• Molecular Formular: C14H8BrN3O3
• Molecular Mass: 346.13562
• Monoisotopic Mass: 344.97490313
• SMILES: O=[N+](c1cc(c2nc(c3ccc(Br)cc3)no2)ccc1)[O-]
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8BrN3O3/c15-11-6-4-9(5-7-11)13-16-14(21-17-13)10-2-1-3-12(8-10)18(19)20/h1-8H
• InChIKey: DBJSUPPXHAHSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 429624-16-8
• MDL Number: MFCD02921806
• PubChem SID: 180676851
• PubChem CID: 700582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9279575
• LogD (pH = 7.4): 4.9279575
• Log P: 4.9279575
• Molar Refractivity: 101.1301 cm^3
• Polarizability: 30.67456 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%