2-(2-chloro-5-nitrophenyl)-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 79175
• Molecular Formular: C14H8ClN3O3
• Molecular Mass: 301.68462
• Monoisotopic Mass: 301.02541881
• SMILES: o1c(nnc1c1ccccc1)c1cc(ccc1Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1c1nnc(o1)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8ClN3O3/c15-12-7-6-10(18(19)20)8-11(12)14-17-16-13(21-14)9-4-2-1-3-5-9/h1-8H
• InChIKey: OHRWKPKNPGQIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117800
• PubChem SID: 162043938
• PubChem CID: 2774787

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.548255
• LogD (pH = 7.4): 3.548255
• Log P: 3.548255
• Molar Refractivity: 99.3163 cm^3
• Polarizability: 29.774326 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true