1-(2,3,4,5-tetrachloro-6-nitrophenyl)piperidine

• ChemBase ID: 83081
• Molecular Formular: C11H10Cl4N2O2
• Molecular Mass: 344.0213
• Monoisotopic Mass: 341.94963829
• SMILES: [N+](=O)(c1c(c(c(c(c1N1CCCCC1)Cl)Cl)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N2CCCCC2)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C11H10Cl4N2O2/c12-6-7(13)9(15)11(17(18)19)10(8(6)14)16-4-2-1-3-5-16/h1-5H2
• InChIKey: YOAFVGAVQFMSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrachloro-6-nitrophenyl)piperidine
• IUPAC Traditional name: 1-(2,3,4,5-tetrachloro-6-nitrophenyl)piperidine
• Synonyms: 1-(2,3,4,5-tetrachloro-6-nitrophenyl)piperidine

Database IDs

• MDL Number: MFCD00115062
• PubChem SID: 162070200
• PubChem CID: 2779563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.287819
• LogD (pH = 7.4): 5.287819
• Log P: 5.287819
• Molar Refractivity: 79.1725 cm^3
• Polarizability: 29.702843 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false