4-({2-[(Cyanomethyl)Amino]-2-Oxoethyl}Amino)Benzoic Acid

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Properties Simple | Detailed

Formula C11H11N3O3
IUPAC Name 4-[[2-(cyanomethylamino)-2-oxo-ethyl]amino]benzoic acid
Molecular Mass 233.223 g·mol−1
Heat of Formation -316.1 ± 16.7 kJ·mol−1
Dipole Moment 4.65 ± 1.08 D
Volume 272.19 Å 3
Surface Area 267.09 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[2-(cyanomethylamino)-2-keto-ethyl]amino]benzoic acid
  • 4-[[2-(cyanomethylamino)-2-oxoethyl]amino]benzoic acid
  • 4-carboxyphenylglycylaminoacetonitrile
  • benzoic acid, 4-((2-((cyanomethyl)amino)-2-oxoethyl)amino)-
  • carboxyphenyl glycyl aminoacetonitrile
  • n-(n-(4-carboxyphenyl)glycyl)aminoacetonitrile
  • p-carboxyphenylglycylaminoacetonitrile
CAS Number(s)
  • 19065-92-0
InChIKey ILTWRLHXJMWZHP-UHFFFAOYSA-N
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