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COCONUT Compound

hydrogen cyanide

CNP0572559.0 · CHN · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namehydrogen cyanide
IUPAC Nameformonitrile
COCONUT IDCNP0572559.0
CAS74-90-8, 143334-20-7, 24993-07-5
InChIKeyLELOWRISYMNNSU-UHFFFAOYSA-N
InChIInChI=1S/CHN/c1-2/h1H
SMILESC#N

Properties

Molecular FormulaCHN
Molecular Weight27.03
Exact Mass27.01090
Log P (ALogP)0.14
TPSA23.79
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.37
NP-likeness-0.65

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganic nitrogen compounds
Chemical ClassOrganonitrogen compounds
Chemical SubclassOrganic cyanides

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (16)

  1. 10.1002/(SICI)1099-1565(200005/06)11:3<169::AID-PCA511>3.0.CO;2-I
  2. 10.1002/1099-1565(200009/10)11:5<309::AID-PCA533>3.0.CO;2-W
  3. 10.1002/JSFA.2740360908
  4. 10.1006/JFCA.1994.1019
  5. 10.1007/978-1-4757-0462-4_10
  6. 10.1007/BF02858929
  7. 10.1016/0005-2744(67)90114-3
  8. 10.1016/0140-6736(93)90040-N
  9. 10.1016/s0031-9422(00)82267-0
  10. 10.1021/JO00076A012
  11. 10.1038/MSB.2011.65
  12. 10.1038/NBT.2488
  13. 10.1038/msb.2011.65
  14. 10.1038/nbt.2488
  15. 10.1111/J.1751-0813.1985.TB06041.X
  16. 10.3109/15563658408992565

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.