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

• ChemBase ID: 121669
• Molecular Formular: C13H7ClN4O3
• Molecular Mass: 302.67268
• Monoisotopic Mass: 302.02066778
• SMILES: n1c(noc1c1cnccc1)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1noc(n1)c1cccnc1
• InChI: InChI=1S/C13H7ClN4O3/c14-10-4-3-8(6-11(10)18(19)20)12-16-13(21-17-12)9-2-1-5-15-7-9/h1-7H
• InChIKey: LZXSTDXUOATWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216022
• PubChem CID: 4897905

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.482279
• LogD (pH = 7.4): 3.4865777
• Log P: 3.4866328
• Molar Refractivity: 97.1594 cm^3
• Polarizability: 28.929636 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true