3,3-dimethyl-decahydroquinoxalin-2-one

• ChemBase ID: 35801
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C1(=O)NC2C(NC1(C)C)CCCC2
• Canonical SMILES: O=C1NC2CCCCC2NC1(C)C
• InChI: InChI=1S/C10H18N2O/c1-10(2)9(13)11-7-5-3-4-6-8(7)12-10/h7-8,12H,3-6H2,1-2H3,(H,11,13)
• InChIKey: WCIJYVHCHODWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-decahydroquinoxalin-2-one
• IUPAC Traditional name: 3,3-dimethyl-octahydroquinoxalin-2-one
• Synonyms: 3,3-Dimethyloctahydroquinoxalin-2(1H)-one

Database IDs

• CAS Number: 99976-77-9
• MDL Number: MFCD09731949
• PubChem SID: 160999108
• PubChem CID: 12886756

CALCULATED PROPERTIES

• Acid pKa: 14.446835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1270525
• LogD (pH = 7.4): 0.5341088
• Log P: 0.9463124
• Molar Refractivity: 50.8185 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false