2,4,6,6-tetramethyl-3,6-dihydropyridin-3-one

• ChemBase ID: 304124
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C1(=CC(N=C(C1=O)C)(C)C)C
• Canonical SMILES: CC1=CC(C)(C)N=C(C1=O)C
• InChI: InChI=1S/C9H13NO/c1-6-5-9(3,4)10-7(2)8(6)11/h5H,1-4H3
• InChIKey: TWOMTDIVYXTJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6,6-tetramethyl-3,6-dihydropyridin-3-one
• IUPAC Traditional name: 2,4,6,6-tetramethylpyridin-3-one
• Synonyms: 2,4,6,6-Tetramethyl-3(6H)-pyridinone

Database IDs

• CAS Number: 203524-64-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1047378
• LogD (pH = 7.4): 2.1052663
• Log P: 2.1052732
• Molar Refractivity: 45.7433 cm^3
• Polarizability: 17.13476 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid