1-{[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-1-ium chloride

• ChemBase ID: 78802
• Molecular Formular: C14H11ClN4O3
• Molecular Mass: 318.71514
• Monoisotopic Mass: 318.05196791
• SMILES: n1c(onc1c1cc(ccc1)[N+](=O)[O-])C[n+]1ccccc1.[Cl-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1noc(n1)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C14H11N4O3.ClH/c19-18(20)12-6-4-5-11(9-12)14-15-13(21-16-14)10-17-7-2-1-3-8-17;/h1-9H,10H2;1H/q+1;/p-1
• InChIKey: FHXPHYUQYUVDHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-1-ium chloride
• Synonyms: 1-{[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridinium chloride

Database IDs

• MDL Number: MFCD00096332
• PubChem SID: 162043565
• PubChem CID: 2774291

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1959865
• LogD (pH = 7.4): -1.1959865
• Log P: -1.1959865
• Molar Refractivity: 87.348 cm^3
• Polarizability: 28.306427 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true