3-ethyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 247147
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [N+](=O)(c1c(c[n+]([O-])cc1)CC)[O-]
• Canonical SMILES: CCc1c[n+]([O-])ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-2-6-5-8(10)4-3-7(6)9(11)12/h3-5H,2H2,1H3
• InChIKey: DFWFKLVRAXNFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-ethyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-ethyl-4-nitropyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00234329
• PubChem SID: 164303057
• PubChem CID: 147607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39338988
• LogD (pH = 7.4): 0.3933907
• Log P: 0.39339072
• Molar Refractivity: 44.5575 cm^3
• Polarizability: 15.463893 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.398

Product Information

• Purity: 95%