1-(4-nitrophenyl)piperidin-4-one

• ChemBase ID: 271430
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: [N+](=O)(c1ccc(N2CCC(=O)CC2)cc1)[O-]
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1-4H,5-8H2
• InChIKey: CRGRJUULGQHKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-nitrophenyl)piperidin-4-one
• Synonyms: 1-(4-nitrophenyl)piperidin-4-one

Database IDs

• MDL Number: MFCD00231570
• PubChem SID: 164327340
• PubChem CID: 3842562

CALCULATED PROPERTIES

• Acid pKa: 18.557648
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0042357
• LogD (pH = 7.4): 2.0042372
• Log P: 2.0042372
• Molar Refractivity: 60.2867 cm^3
• Polarizability: 21.917542 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%