2-cyanopyridin-1-ium-1-olate

• ChemBase ID: 83048
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: [n+]1(ccccc1C#N)[O-]
• Canonical SMILES: N#Cc1cccc[n+]1[O-]
• InChI: InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H
• InChIKey: XXDJXMMIVUCDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanopyridin-1-ium-1-olate
• IUPAC Traditional name: 2-cyanopyridin-1-ium-1-olate
• Synonyms: 2-cyanopyridinium-1-olate

Database IDs

• MDL Number: MFCD00083061
• PubChem SID: 162070167
• PubChem CID: 75466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21089932
• LogD (pH = 7.4): -0.21089926
• Log P: -0.21089926
• Molar Refractivity: 33.1582 cm^3
• Polarizability: 11.748837 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true