1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine

• ChemBase ID: 83082
• Molecular Formular: C11H10Cl3N3O4
• Molecular Mass: 354.5738
• Monoisotopic Mass: 352.97368886
• SMILES: [N+](=O)(c1c(c(c(c(c1N1CCCCC1)Cl)Cl)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N2CCCCC2)c(Cl)c(c(c1[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C11H10Cl3N3O4/c12-6-7(13)9(15-4-2-1-3-5-15)11(17(20)21)10(8(6)14)16(18)19/h1-5H2
• InChIKey: IOHXOZVEUMJIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00123355
• PubChem SID: 162070201
• PubChem CID: 2779565

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6237583
• LogD (pH = 7.4): 4.6237583
• Log P: 4.6237583
• Molar Refractivity: 81.6924 cm^3
• Polarizability: 29.788473 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true