1-[5-(2,6-dichloropyridin-4-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethan-1-one

• ChemBase ID: 80846
• Molecular Formular: C15H10Cl2N4O4
• Molecular Mass: 381.1703
• Monoisotopic Mass: 380.00791018
• SMILES: N1(N=C(c2cc(nc(c2)Cl)Cl)OC1c1ccc(cc1)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)N1N=C(OC1c1ccc(cc1)[N+](=O)[O-])c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H10Cl2N4O4/c1-8(22)20-15(9-2-4-11(5-3-9)21(23)24)25-14(19-20)10-6-12(16)18-13(17)7-10/h2-7,15H,1H3
• InChIKey: YWJOELAHIKLXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dichloropyridin-4-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2,6-dichloropyridin-4-yl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• Synonyms: 1-[5-(2,6-dichloro-4-pyridyl)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00829850
• PubChem SID: 162067965
• PubChem CID: 2776655

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.640126
• LogD (pH = 7.4): 3.640126
• Log P: 3.640126
• Molar Refractivity: 92.4531 cm^3
• Polarizability: 34.21289 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true