3-[2-(dimethylamino)ethenyl]-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 248534
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: [N+](=O)(c1c(/C=C/N(C)C)c[n+]([O-])cc1)[O-]
• Canonical SMILES: CN(/C=C/c1c[n+]([O-])ccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3
• InChIKey: FGBBTNYRURUPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethenyl]-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[2-(dimethylamino)ethenyl]-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-[2-(dimethylamino)ethenyl]-4-nitropyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD11100905
• PubChem SID: 164304444
• PubChem CID: 11344817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5528784
• LogD (pH = 7.4): -0.33599
• Log P: -0.23986234
• Molar Refractivity: 58.3061 cm^3
• Polarizability: 20.159779 Å^3
• Polar Surface Area: 74.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.189

Product Information

• Purity: 95%