4-cyano-1-[(4-nitrophenyl)methyl]pyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 95447
• Molecular Formular: C13H10BF4N3O2
• Molecular Mass: 327.0420128
• Monoisotopic Mass: 327.08021986
• SMILES: [N+](=O)(c1ccc(cc1)C[n+]1ccc(cc1)C#N)[O-].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.N#Cc1cc[n+](cc1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N3O2.BF4/c14-9-11-5-7-15(8-6-11)10-12-1-3-13(4-2-12)16(17)18;2-1(3,4)5/h1-8H,10H2;/q+1;-1
• InChIKey: JFOQBPJSCWEWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-[(4-nitrophenyl)methyl]pyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 4-cyano-1-[(4-nitrophenyl)methyl]pyridin-1-ium tetrafluoroborate
• Synonyms: 4-cyano-1-(4-nitrobenzyl)pyridinium tetrafluoroborate

Database IDs

• MDL Number: MFCD00663566
• PubChem SID: 162082096
• PubChem CID: 2779799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6672415
• LogD (pH = 7.4): -1.6672415
• Log P: -1.6672415
• Molar Refractivity: 67.7154 cm^3
• Polarizability: 24.717031 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true