1-(4-chloro-3-nitrobenzoyl)piperidine

• ChemBase ID: 268546
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: [N+](=O)(c1cc(C(=O)N2CCCCC2)ccc1Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)N1CCCCC1
• InChI: InChI=1S/C12H13ClN2O3/c13-10-5-4-9(8-11(10)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
• InChIKey: WZUJLOZSGHALDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzoyl)piperidine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzoyl)piperidine
• Synonyms: 1-[(4-chloro-3-nitrophenyl)carbonyl]piperidine

Database IDs

• MDL Number: MFCD00487317
• PubChem SID: 164324456
• PubChem CID: 759063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6656325
• LogD (pH = 7.4): 2.6656332
• Log P: 2.6656332
• Molar Refractivity: 69.2013 cm^3
• Polarizability: 25.50221 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%