3,3-diethyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase ID: 130290
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: O=C1NC=CC(=O)C1(CC)CC
• Canonical SMILES: CCC1(CC)C(=O)NC=CC1=O
• InChI: InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)
• InChIKey: NZASCBIBXNPDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-1,2,3,4-tetrahydropyridine-2,4-dione
• IUPAC Traditional name: pyrithyldione
• Brand Name: Benedorm, Didropyridine, Dihydroprylone, Persedon, Presidon, Pyridion, Pyridione, Pyrithyldion, Pyrithyldione, Tetridin, Tetridine
• Synonyms: Pyrithyldione

Database IDs

• CAS Number: 77-04-3
• PubChem SID: 162224569
• PubChem CID: 4994
• ATC CODE: N05CE03
• Chemspider ID: 4820
• KEGG ID: D07329
• Unique Ingredient Identifier: 8AB20823CK
• Wikipedia Title: Pyrithyldione

CALCULATED PROPERTIES

• Acid pKa: 13.038977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5575382
• LogD (pH = 7.4): 1.5575372
• Log P: 1.5575382
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 17.628757 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true