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

• ChemBase ID: 58368
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C1CCC(=CC1=O)Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: O=C1CCCC(=C1)Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N2O3/c1-9-5-6-11(15(17)18)8-13(9)14-10-3-2-4-12(16)7-10/h5-8,14H,2-4H2,1H3
• InChIKey: SGRXVUBUSDQRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146480
• PubChem SID: 162063131
• PubChem CID: 45032999

CALCULATED PROPERTIES

• Acid pKa: 16.121614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5469708
• LogD (pH = 7.4): 2.5469708
• Log P: 2.5469708
• Molar Refractivity: 71.7434 cm^3
• Polarizability: 25.259405 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