2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridin-1-ium-1-olate

• ChemBase ID: 96660
• Molecular Formular: C14H9F3N2O5
• Molecular Mass: 342.2268696
• Monoisotopic Mass: 342.04635606
• SMILES: [n+]1(cc(ccc1OCC(=O)c1cccc(c1)[N+](=O)[O-])C(F)(F)F)[O-]
• Canonical SMILES: [O-][n+]1cc(ccc1OCC(=O)c1cccc(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H9F3N2O5/c15-14(16,17)10-4-5-13(18(21)7-10)24-8-12(20)9-2-1-3-11(6-9)19(22)23/h1-7H,8H2
• InChIKey: NILKCAUAFJJSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridin-1-ium-1-olate
• Synonyms: 2-[2-(3-nitrophenyl)-2-oxoethoxy]-5-(trifluoromethyl)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00208050
• PubChem SID: 162083309
• PubChem CID: 2781877

CALCULATED PROPERTIES

• Acid pKa: 16.014486
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9946781
• LogD (pH = 7.4): 1.9946781
• Log P: 1.9946781
• Molar Refractivity: 76.4757 cm^3
• Polarizability: 27.23964 Å^3
• Polar Surface Area: 97.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true