5,5-dimethyl-3-[(3-nitrophenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58343
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C1C(CC(=CC1=O)Nc1cc(ccc1)[N+](=O)[O-])(C)C
• Canonical SMILES: O=C1C=C(Nc2cccc(c2)[N+](=O)[O-])CC(C1)(C)C
• InChI: InChI=1S/C14H16N2O3/c1-14(2)8-11(7-13(17)9-14)15-10-4-3-5-12(6-10)16(18)19/h3-7,15H,8-9H2,1-2H3
• InChIKey: AWQCYWVLVFABER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61997-86-2
• MDL Number: MFCD00129242
• PubChem SID: 162063106
• PubChem CID: 4149182

CALCULATED PROPERTIES

• Acid pKa: 16.339369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6206157
• LogD (pH = 7.4): 2.6206157
• Log P: 2.6206157
• Molar Refractivity: 75.7259 cm^3
• Polarizability: 27.16966 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false