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

• ChemBase ID: 95442
• Molecular Formular: C14H13BF4N2O4
• Molecular Mass: 360.0686328
• Monoisotopic Mass: 360.09045019
• SMILES: [N+](=O)(c1ccc(cc1)C[n+]1ccc(cc1)C(=O)OC)[O-].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COC(=O)c1cc[n+](cc1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N2O4.BF4/c1-20-14(17)12-6-8-15(9-7-12)10-11-2-4-13(5-3-11)16(18)19;2-1(3,4)5/h2-9H,10H2,1H3;/q+1;-1
• InChIKey: FOUOONCHVJQTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204353
• PubChem SID: 162082091
• PubChem CID: 2779787

CALCULATED PROPERTIES

• Acid pKa: 19.303267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5198607
• LogD (pH = 7.4): -1.5198607
• Log P: -1.5198607
• Molar Refractivity: 74.0191 cm^3
• Polarizability: 27.337873 Å^3
• Polar Surface Area: 76.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true