1-(4-oxido-2-oxo-1,2-dihydroquinolin-3-yl)-1$l^{5}-pyridin-1-ylium

• ChemBase ID: 82170
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: [n+]1(ccccc1)c1c(c2c(cccc2)[nH]c1=O)[O-]
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1[n+]1ccccc1)[O-]
• InChI: InChI=1S/C14H10N2O2/c17-13-10-6-2-3-7-11(10)15-14(18)12(13)16-8-4-1-5-9-16/h1-9H,(H-,15,17,18)
• InChIKey: LSTBESQBKXXJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxido-2-oxo-1,2-dihydroquinolin-3-yl)-1$l^{5}-pyridin-1-ylium
• IUPAC Traditional name: 1-(4-oxido-2-oxo-1H-quinolin-3-yl)-1$l^{5}-pyridin-1-ylium
• Synonyms: 2-oxo-3-pyridinium-1-yl-1,2-dihydroquinolin-4-olate

Database IDs

• MDL Number: MFCD00990142
• PubChem SID: 162069289
• PubChem CID: 736707

CALCULATED PROPERTIES

• Acid pKa: 3.608161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1358693
• LogD (pH = 7.4): -2.1323586
• Log P: -2.602746
• Molar Refractivity: 81.4844 cm^3
• Polarizability: 25.486265 Å^3
• Polar Surface Area: 56.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true