(3R,4S)-3-Hydroxy-2,2-Dimethyl-4-(2-Oxo-1(2H)-Pyridinyl)-6-Chromanecarbonitrile

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Properties Simple | Detailed

Formula C17H16N2O3
IUPAC Name (3r,4s)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridyl)chromane-6-carbonitrile
Molecular Mass 296.321 g·mol−1
Heat of Formation -277.0 ± 16.7 kJ·mol−1
Dipole Moment 3.54 ± 1.08 D
Volume 345.18 Å 3
Surface Area 298.28 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy 2.11 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridyl)-6-chromancarbonitrile
  • (3r,4s)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridyl)chroman-6-carbonitrile
  • (3r,4s)-3-hydroxy-2,2-dimethyl-4-(2-oxopyridin-1-yl)chroman-6-carbonitrile
  • (3r,4s)-3-hydroxy-4-(2-keto-1-pyridyl)-2,2-dimethyl-chroman-6-carbonitrile
  • 2h-1-benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1(2h)-pyridinyl)-, trans-(+-)-
  • emd 56 431
  • emd 56431
CAS Number(s)
  • 123595-75-5
InChIKey MMSFHQSHXRMPLJ-JKSUJKDBSA-N
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