4-[3-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 121671
• Molecular Formular: C13H7ClN4O3
• Molecular Mass: 302.67268
• Monoisotopic Mass: 302.02066778
• SMILES: n1c(noc1c1ccncc1)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1noc(n1)c1ccncc1
• InChI: InChI=1S/C13H7ClN4O3/c14-10-2-1-9(7-11(10)18(19)20)12-16-13(21-17-12)8-3-5-15-6-4-8/h1-7H
• InChIKey: KNTBNAOLWQTVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 4-[3-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 3-(4-chloro-3-nitrophenyl)-5-(pyridin-4-yl)-1,2,4-oxadiazole

Database IDs

• PubChem SID: 162216024
• PubChem CID: 4898126

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4863763
• LogD (pH = 7.4): 3.4866295
• Log P: 3.4866328
• Molar Refractivity: 97.1594 cm^3
• Polarizability: 28.928331 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true