1-(4,5-dichloro-2-nitrophenyl)piperidine

• ChemBase ID: 78779
• Molecular Formular: C11H12Cl2N2O2
• Molecular Mass: 275.13118
• Monoisotopic Mass: 274.02758299
• SMILES: [N+](=O)(c1c(cc(c(c1)Cl)Cl)N1CCCCC1)[O-]
• Canonical SMILES: Clc1cc(N2CCCCC2)c(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H12Cl2N2O2/c12-8-6-10(14-4-2-1-3-5-14)11(15(16)17)7-9(8)13/h6-7H,1-5H2
• InChIKey: VNEVKBGXNAMHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116157
• PubChem SID: 162043542
• PubChem CID: 2774263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.079728
• LogD (pH = 7.4): 4.0797296
• Log P: 4.0797296
• Molar Refractivity: 69.5629 cm^3
• Polarizability: 25.682903 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true