2-ethyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 815807
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [n+]1(c(cc(cc1)[N+](=O)[O-])CC)[O-]
• Canonical SMILES: CCc1cc(cc[n+]1[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3
• InChIKey: KKALKJBYTZOONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-ethyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 2-ETHYL-4-NITROPYRIDINE 1-OXIDE

CALCULATED PROPERTIES

• Acid pKa: 18.383873
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3190433
• LogD (pH = 7.4): 0.3190444
• Log P: 0.31904444
• Molar Refractivity: 43.0018 cm^3
• Polarizability: 15.463163 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%