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

• ChemBase ID: 83309
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: [n+]1(ccc(cc1)C(C)(C)C)C1=C([O-])C(=O)C1=O
• Canonical SMILES: O=C1C(=C(C1=O)[n+]1ccc(cc1)C(C)(C)C)[O-]
• InChI: InChI=1S/C13H13NO3/c1-13(2,3)8-4-6-14(7-5-8)9-10(15)12(17)11(9)16/h4-7H,1-3H3
• InChIKey: SWUINJJRYHJCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium
• IUPAC Traditional name: 4-tert-butyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1$l^{5}-pyridin-1-ylium
• Synonyms: 2-[4-(tert-butyl)pyridinium-1-yl]-3,4-dioxocyclobut-1-en-1-olate

Database IDs

• MDL Number: MFCD00099062
• PubChem SID: 162070428
• PubChem CID: 2780055

CALCULATED PROPERTIES

• Acid pKa: 2.4437158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1197019
• LogD (pH = 7.4): -2.119964
• Log P: -1.8904996
• Molar Refractivity: 75.8066 cm^3
• Polarizability: 23.925854 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true