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

• ChemBase ID: 79170
• Molecular Formular: C14H7Cl2N3O3
• Molecular Mass: 336.12968
• Monoisotopic Mass: 334.98644646
• SMILES: o1c(nnc1c1cccc(c1)Cl)c1cc(ccc1Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cccc(c1)c1nnc(o1)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H7Cl2N3O3/c15-9-3-1-2-8(6-9)13-17-18-14(22-13)11-7-10(19(20)21)4-5-12(11)16/h1-7H
• InChIKey: OPPMRCCPCADVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117795
• PubChem SID: 162043933
• PubChem CID: 2774781

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1522994
• LogD (pH = 7.4): 4.1522994
• Log P: 4.1522994
• Molar Refractivity: 104.1211 cm^3
• Polarizability: 31.693712 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true