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

• ChemBase ID: 290275
• Molecular Formular: C14H8ClN3O3
• Molecular Mass: 301.68462
• Monoisotopic Mass: 301.02541881
• SMILES: O=[N+](c1cc(c2noc(c3ccccc3Cl)n2)ccc1)[O-]
• Canonical SMILES: Clc1ccccc1c1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8ClN3O3/c15-12-7-2-1-6-11(12)14-16-13(17-21-14)9-4-3-5-10(8-9)18(19)20/h1-8H
• InChIKey: QYRVJIZEWPYLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 425412-27-7
• PubChem SID: 180675806
• PubChem CID: 875168

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7204
• LogD (pH = 7.4): 4.7204
• Log P: 4.7204
• Molar Refractivity: 98.3121 cm^3
• Polarizability: 29.768393 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%