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

• ChemBase ID: 86305
• Molecular Formular: C10H4Cl3N3O3
• Molecular Mass: 320.51606
• Monoisotopic Mass: 318.93182404
• SMILES: o1c(nnc1c1cc(ccc1)[N+](=O)[O-])C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(c1nnc(o1)c1cccc(c1)[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C10H4Cl3N3O3/c11-7(8(12)13)10-15-14-9(19-10)5-2-1-3-6(4-5)16(17)18/h1-4H
• InChIKey: ZVXDZDNYOXVIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01934681
• PubChem SID: 162073421
• PubChem CID: 2798424

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9420784
• LogD (pH = 7.4): 2.9420784
• Log P: 2.9420784
• Molar Refractivity: 93.6892 cm^3
• Polarizability: 26.921522 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true