3,5-dichloro-4-cyanopyridin-1-ium-1-olate

• ChemBase ID: 84416
• Molecular Formular: C6H2Cl2N2O
• Molecular Mass: 188.99888
• Monoisotopic Mass: 187.95441805
• SMILES: [n+]1(cc(c(c(c1)Cl)C#N)Cl)[O-]
• Canonical SMILES: N#Cc1c(Cl)c[n+](cc1Cl)[O-]
• InChI: InChI=1S/C6H2Cl2N2O/c7-5-2-10(11)3-6(8)4(5)1-9/h2-3H
• InChIKey: YBHDGHAIAKNNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-cyanopyridin-1-ium-1-olate
• IUPAC Traditional name: 3,5-dichloro-4-cyanopyridin-1-ium-1-olate
• Synonyms: 3,5-Dichloro-4-cyanopyridinium-1-olate

Database IDs

• MDL Number: MFCD00104650
• PubChem SID: 162071532
• PubChem CID: 2782071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5596018
• LogD (pH = 7.4): 0.559602
• Log P: 0.559602
• Molar Refractivity: 42.9218 cm^3
• Polarizability: 15.72282 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true