5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58351
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1C(CC(=CC1=O)Nc1cc(on1)C)(C)C
• Canonical SMILES: O=C1C=C(Nc2noc(c2)C)CC(C1)(C)C
• InChI: InChI=1S/C12H16N2O2/c1-8-4-11(14-16-8)13-9-5-10(15)7-12(2,3)6-9/h4-5H,6-7H2,1-3H3,(H,13,14)
• InChIKey: XWTNFBOFMHIMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one
• Synonyms: 5,5-Dimethyl-3-[(5-methylisoxazol-3-yl)amino]-cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146474
• PubChem SID: 162063114
• PubChem CID: 45033005

CALCULATED PROPERTIES

• Acid pKa: 10.744192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8391712
• LogD (pH = 7.4): 1.8390087
• Log P: 1.8391957
• Molar Refractivity: 65.3064 cm^3
• Polarizability: 23.05854 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false