1-(4-chloro-2-nitrophenyl)piperidine

• ChemBase ID: 88027
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N1(c2c(cc(cc2)Cl)[N+](=O)[O-])CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C11H13ClN2O2/c12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
• InChIKey: YTFSYIPAIYQDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)piperidine
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)piperidine
• Synonyms: 1-(4-Chloro-2-nitrophenyl)piperidine

Database IDs

• MDL Number: MFCD00126016
• PubChem SID: 162075067
• PubChem CID: 285318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4756622
• LogD (pH = 7.4): 3.4756844
• Log P: 3.4756846
• Molar Refractivity: 64.7581 cm^3
• Polarizability: 23.712105 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true