3-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium

• ChemBase ID: 83307
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: [n+]1(cccc(c1)C)C1=C([O-])C(=O)C1=O
• Canonical SMILES: Cc1ccc[n+](c1)C1=C([O-])C(=O)C1=O
• InChI: InChI=1S/C10H7NO3/c1-6-3-2-4-11(5-6)7-8(12)10(14)9(7)13/h2-5H,1H3
• InChIKey: NFYAAAHTLAAZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium
• IUPAC Traditional name: 3-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium
• Synonyms: 2-(3-methylpyridinium-1-yl)-3,4-dioxocyclobut-1-en-1-olate

Database IDs

• MDL Number: MFCD00099059
• PubChem SID: 162070426
• PubChem CID: 2780051

CALCULATED PROPERTIES

• Acid pKa: 2.125008
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1514747
• LogD (pH = 7.4): -3.1516004
• Log P: -2.9221344
• Molar Refractivity: 62.1819 cm^3
• Polarizability: 18.432096 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true