3-(2-Chloroethyl)-4-Oxo-3,4-Dihydroimidazo[5,1-D][1,2,3,5]Tetrazine-8-Carboxylic Acid

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Properties Simple | Detailed

Formula C7H6ClN5O3
IUPAC Name 3-(2-chloroethyl)-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
Molecular Mass 243.607 g·mol−1
Heat of Formation -160.6 ± 16.7 kJ·mol−1
Dipole Moment 2.19 ± 1.08 D
Volume 246.32 Å 3
Surface Area 236.23 Å 2
HOMO Energy -10.25 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(2-chloroethyl)-3,4-dihydro-4-oxoimidazo(5,1-a)-1,2,3,5-tetrazine-8-carboxylic acid
  • 3-(2-chloroethyl)-4-keto-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
  • 3-(2-chloroethyl)-4-oxo-3h-imidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxylic acid
  • 3-(2-chloroethyl)-4-oxo-8-imidazo[5,1-d][1,2,3,5]tetrazinecarboxylic acid
  • 3-(2-chloroethyl)-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
  • 3-coitc
  • imidazo(5,1-a)-1,2,3,5-tetrazine-8-carboxylic acid, 3-(2-chloroethyl)-3,4-dihydro-4-oxo-
CAS Number(s)
  • 113942-32-8
InChIKey FOGTXLLWVRUBDH-UHFFFAOYSA-N
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Elements H C N O Cl