Icilin

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Properties Simple | Detailed

Formula C16H13N3O4
IUPAC Name 3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
Molecular Mass 311.292 g·mol−1
Heat of Formation -88.2 ± 16.7 kJ·mol−1
Dipole Moment 3.88 ± 1.08 D
Volume 341.48 Å 3
Surface Area 313.08 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -1.54 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetra- hydro- pyrimidin-2-one
  • 1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidine-2-one
  • 1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-3,6-dihydropyrimidin-2-one
  • 2(1h)-pyrimidinone, 3,6-dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-
  • 3,6-dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-2(1h)-pyrimidinone
  • 3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydro-2(1h)-pyrimidinone
  • ag 3-5
  • ag-3-5
  • smp2_000128
  • tocris-1531
CAS Number(s)
  • 36945-98-9
InChIKey RCEFMOGVOYEGJN-UHFFFAOYSA-N
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