5-Cyanouracil

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Properties Simple | Detailed

Formula C5H3N3O2++
IUPAC Name 2,4-dioxopyrimidine-5-carbonitrile
Molecular Mass 137.096 g·mol−1
Heat of Formation -168.6 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 146.62 Å 3
Surface Area 155.05 Å 2
HOMO Energy -10.53 ± 0.55 eV
LUMO Energy -1.54 ± eV
Point Group Symmetry Cs
Synonyms
  • 2,4-dihydroxy-5-pyrimidinecarbonitrile
  • 2,4-diketo-1h-pyrimidine-5-carbonitrile
  • 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
  • 2,4-dioxo-1h-pyrimidine-5-carbonitrile
  • 5-pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-2,4-dioxo-
CAS Number(s)
  • 4425-56-3
  • 5428-41-1
InChIKey HAUXRJCZDHHADG-UHFFFAOYSA-N
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