2,6-dimethyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 236873
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [n+]1(c(cc([N+](=O)[O-])cc1C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)[n+](c(c1)C)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3
• InChIKey: LFPUGENPUAERSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-dimethyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 2,6-dimethyl-4-nitropyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00023406
• PubChem SID: 164292783
• PubChem CID: 20945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8696946
• LogD (pH = 7.4): 0.8696972
• Log P: 0.8696972
• Molar Refractivity: 45.1517 cm^3
• Polarizability: 15.394196 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%