1-(4-nitrobenzoyl)piperidin-4-one

• ChemBase ID: 41137
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1CN(CCC1=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N2O4/c15-11-5-7-13(8-6-11)12(16)9-1-3-10(4-2-9)14(17)18/h1-4H,5-8H2
• InChIKey: LQQFSAFLSZJSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-nitrobenzoyl)piperidin-4-one
• Synonyms: 1-(4-Nitrobenzoyl)tetrahydro-4(1H)-pyridinone; 1-(4-NITRO-BENZOYL)-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 34259-84-2
• MDL Number: MFCD03012121
• PubChem SID: 162045900
• PubChem CID: 3450714

CALCULATED PROPERTIES

• Acid pKa: 18.70117
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1941857
• LogD (pH = 7.4): 1.1941857
• Log P: 1.1941857
• Molar Refractivity: 63.7257 cm^3
• Polarizability: 23.665766 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%