3-[(2-chloro-4-nitrophenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58367
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: C1CCC(=CC1=O)Nc1c(cc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H11ClN2O3/c13-11-7-9(15(17)18)4-5-12(11)14-8-2-1-3-10(16)6-8/h4-7,14H,1-3H2
• InChIKey: NBQMFAJZHOFNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-4-nitrophenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(2-chloro-4-nitrophenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(2-Chloro-4-nitrophenyl)amino]-cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146479
• PubChem SID: 162063130
• PubChem CID: 45033007

CALCULATED PROPERTIES

• Acid pKa: 14.404445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6375942
• LogD (pH = 7.4): 2.6375942
• Log P: 2.6375942
• Molar Refractivity: 71.507 cm^3
• Polarizability: 25.431421 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