(1R,5R,8E)-8-(3,4-Dichlorobenzylidene)-5-(3-Hydroxyphenyl)-2-Methyl-2-Azabicyclo[3.3.1]Nonan-7-One

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Properties Simple | Detailed

Formula C22H21Cl2NO2
IUPAC Name (1r,2s,5r,8e)-8-[(3,4-dichlorophenyl)methylene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
Molecular Mass 402.314 g·mol−1
Heat of Formation -164.2 ± 16.7 kJ·mol−1
Dipole Moment 6.17 ± 1.08 D
Volume 459.26 Å 3
Surface Area 376.88 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4e,5r)-4-(3,4-dichlorobenzylidene)-1-(3-hydroxyphenyl)-6-methyl-6-azabicyclo[3.3.1]nonan-3-one
  • (1r,4e,5r)-4-[(3,4-dichlorophenyl)methylene]-1-(3-hydroxyphenyl)-6-methyl-6-azabicyclo[3.3.1]nonan-3-one
  • (1r,4e,5r)-4-[(3,4-dichlorophenyl)methylidene]-1-(3-hydroxyphenyl)-6-methyl-6-azabicyclo[3.3.1]nonan-3-one
InChIKey SSPWSCFMVXPMNL-COSXAGSESA-N
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Elements H C N O Cl