4-[4-(2-Carboxyethyl)-2-Methyl-1H-Pyrrol-3-Yl]-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C12H15NO5
IUPAC Name 4-[4-(2-carboxyethyl)-2-methyl-pyrrol-1-ium-2-ylium-3-yl]-4-oxo-butanoic acid
Molecular Mass 253.251 g·mol−1
Heat of Formation -945.3 ± 16.7 kJ·mol−1
Dipole Moment 3.22 ± 1.08 D
Volume 296.31 Å 3
Surface Area 271.74 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-pyrrole-3-butanoic acid, 4-(2-carboxyethyl)-2-methyl-gamma-oxo-
  • 4-[4-(2-carboxyethyl)-2-methyl-1h-pyrrol-3-yl]-4-keto-butyric acid
  • 4-[4-(2-carboxyethyl)-2-methyl-1h-pyrrol-3-yl]-4-oxo-butanoic acid
  • sa-pyrrole
  • succinylacetone pyrrole
CAS Number(s)
  • 80037-86-1
InChIKey NRCLTECUGCYICQ-UHFFFAOYSA-N
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