2-(4-Chlorobenzyl)-8-Ethoxy-1,3-Dimethylcyclohepta[C]Pyrrol-4(2H)-One

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Properties Simple | Detailed

Formula C20H20ClNO2
IUPAC Name 2-[(4-chlorophenyl)methyl]-4-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-2-ium-3-ylium-8-one
Molecular Mass 341.831 g·mol−1
Heat of Formation -129.2 ± 16.7 kJ·mol−1
Dipole Moment 5.57 ± 1.08 D
Volume 408.71 Å 3
Surface Area 350.66 Å 2
HOMO Energy -8.26 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-chloro-benzyl)-8-ethoxy-1,3-dimethyl-2h-cyclohepta[c]pyrrol-4-one
  • 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-4-one
  • 2-[(4-chlorophenyl)methyl]-8-ethoxy-1,3-dimethyl-4-cyclohepta[c]pyrrolone
  • 2-[(4-chlorophenyl)methyl]-8-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-4-one
  • bas 04212423
  • oprea1_051471
InChIKey PTQJXFLYSQXYEP-UHFFFAOYSA-N
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