5-Chlorobohemamine C

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Formula C14H19ClN2O3
IUPAC Name n-[(4s,5s,6s,7s,8s)-6-chloro-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5h-pyrrolizin-3-yl]-3-methyl-but-2-enamide
Molecular Mass 298.765 g·mol−1
Heat of Formation -533.7 ± 16.7 kJ·mol−1
Dipole Moment 7.81 ± 1.08 D
Volume 342.26 Å 3
Surface Area 294.66 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(5s,6s,7s,8s)-6-chloro-7-hydroxy-1-keto-5,8-dimethyl-6,7-dihydro-5h-pyrrolizin-3-yl]-3-methyl-but-2-enamide
  • n-[(5s,6s,7s,8s)-6-chloro-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5h-pyrrolizin-3-yl]-3-methyl-but-2-enamide
  • n-[(5s,6s,7s,8s)-6-chloro-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5h-pyrrolizin-3-yl]-3-methylbut-2-enamide
InChIKey XSOZVHIZNODJTJ-VGSLSFOHSA-N
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Elements H C N O Cl