6-(2,3-dichloro-6-nitrophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 78801
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: N1(c2c(ccc(c2Cl)Cl)[N+](=O)[O-])C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N1CC2(CC1CC(C2)(C)C)C)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O2/c1-15(2)6-10-7-16(3,8-15)9-19(10)14-12(20(21)22)5-4-11(17)13(14)18/h4-5,10H,6-9H2,1-3H3
• InChIKey: UTJAZHKDGHIUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dichloro-6-nitrophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 6-(2,3-dichloro-6-nitrophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: 6-(2,3-dichloro-6-nitrophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• MDL Number: MFCD00116249
• PubChem SID: 162043564
• PubChem CID: 2774288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4405723
• LogD (pH = 7.4): 5.4405723
• Log P: 5.4405723
• Molar Refractivity: 89.9959 cm^3
• Polarizability: 34.122265 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false