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

• ChemBase ID: 79177
• Molecular Formular: C14H6Cl3N3O3
• Molecular Mass: 370.57474
• Monoisotopic Mass: 368.94747411
• SMILES: o1c(nnc1c1c(ccc(c1)[N+](=O)[O-])Cl)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(o1)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H6Cl3N3O3/c15-7-1-3-9(12(17)5-7)13-18-19-14(23-13)10-6-8(20(21)22)2-4-11(10)16/h1-6H
• InChIKey: VBVLMNUQUDBXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00109657
• PubChem SID: 162043940
• PubChem CID: 2774791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7563443
• LogD (pH = 7.4): 4.7563443
• Log P: 4.7563443
• Molar Refractivity: 108.9259 cm^3
• Polarizability: 33.655773 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true