(2R,5S,6S)-2,6-Dihydroxy-3-(Hydroxymethyl)-5-[(4-Nitrophenyl)Amino]-3-Cyclohexen-1-One

Molecule SVG Image

Properties Simple | Detailed

Formula C13H14N2O6
IUPAC Name (2r,5s,6s)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohex-3-en-1-one
Molecular Mass 294.260 g·mol−1
Heat of Formation -556.9 ± 16.7 kJ·mol−1
Dipole Moment 7.82 ± 1.08 D
Volume 321.89 Å 3
Surface Area 291.15 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy 2.03 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,5s,6s)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]-1-cyclohex-3-enone
  • (2r,5s,6s)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohex-3-en-1-one
  • (2r,5s,6s)-2,6-dihydroxy-3-methylol-5-[(4-nitrophenyl)amino]cyclohex-3-en-1-one
  • 3-cyclohexen-1-one, 2,6-dihydroxy-3-(hydroxymethyl)-5-((4-nitrophenyl)amino)-, (2r-(2alpha,5alpha,6alpha))-
  • n-(4-nitrophenyl)valienamine
CAS Number(s)
  • 92587-08-1
InChIKey MSMFDSDKVJHLJB-TUAOUCFPSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N