5-Carbamoyl-1H-Imidazol-4-Yl 1,3-Benzodioxole-5-Carboxylate

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Properties Simple | Detailed

Formula C12H9N3O5
IUPAC Name (5-carbamoylimidazol-1-ium-5-ylium-4-yl) 1,3-benzodioxole-5-carboxylate
Molecular Mass 275.217 g·mol−1
Heat of Formation -498.4 ± 16.7 kJ·mol−1
Dipole Moment 2.95 ± 1.08 D
Volume 287.34 Å 3
Surface Area 270.81 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • (5-aminocarbonyl-1h-imidazol-4-yl) 1,3-benzodioxole-5-carboxylate
  • 1,3-benzodioxole-5-carboxylic acid (5-carbamoyl-1h-imidazol-4-yl) ester
  • 1,3-benzodioxole-5-carboxylic acid, 5-(aminocarbonyl)-1h-imidazol-4-yl ester
  • 5-carbamoyl-1h-imidazol-4-yl-piperonylate
  • sl 1250
  • sl-1250
CAS Number(s)
  • 66148-63-8
InChIKey DUVZIPJBSDUYLN-UHFFFAOYSA-N
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