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

• ChemBase ID: 83308
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [n+]1(cc(cc(c1)C)C)C1=C([O-])C(=O)C1=O
• Canonical SMILES: Cc1cc(C)c[n+](c1)C1=C([O-])C(=O)C1=O
• InChI: InChI=1S/C11H9NO3/c1-6-3-7(2)5-12(4-6)8-9(13)11(15)10(8)14/h3-5H,1-2H3
• InChIKey: OACNZAJFAFMLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099060
• PubChem SID: 162070427
• PubChem CID: 2780053

CALCULATED PROPERTIES

• Acid pKa: 2.2929485
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.637993
• LogD (pH = 7.4): -2.6381783
• Log P: -2.408713
• Molar Refractivity: 67.2231 cm^3
• Polarizability: 20.189938 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true