This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

2-Methylbutyronitrile

PubChem CID: 29339

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 2-Methylbutyronitrile, 2-Methylbutanenitrile, 18936-17-9, 2-Cyanobutane, Butanenitrile, 2-methyl-, 2-Methylbutanone cyanohydrin, sec-Butyl Cyanide, alpha-Methylbutyronitrile, s-butyl cyanide, Butyronitrile, 2-methyl-, EINECS 242-687-1, 2-methylbutylnitrile, NSC 165615, R5Y900M14U, .alpha.-Methylbutyronitrile, NSC-165615, UNII-R5Y900M14U, (+/-)-2-CYANOBUTANE, CHEBI:61669, DTXSID50871287, EC 242-687-1, 2Methylbutanenitrile, 2Methylbutyronitrile, MFCD00001877, alphaMethylbutyronitrile, Butanenitrile, 2methyl, Butyronitrile, 2methyl, starbld0016720, 2Methylbutanone cyanohydrin, Butanenitrile, 2methyl (9CI), DTXCID30818958, NSC165615, NSC827138, AKOS009157026, NSC-827138, CS-0217171, M0706, NS00005064, EN300-69936, C21525, 2-Methylbutyronitrile, Lonza quality, >=80.0% (GC), Q27131266, (+)-(S)-2-methylbutane nitrile, Butanenitrile,2-methyl-,(2S), (S)-2-Methyl-butyronitril, (S)-(+)-2-Methylbutyronitrile, 242-687-1
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 23.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CCC#N))CC
Heavy Atom Count 6.0
Classyfire Class Organonitrogen compounds
Classyfire Subclass Organic cyanides
Isotope Atom Count 0.0
Molecular Complexity 67.3
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-methylbutanenitrile
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic nitrogen compounds
Xlogp 1.1
Gsk 4 400 Rule True
Molecular Formula C5H9N
Prediction Swissadme 0.0
Inchi Key RCEJCSULJQNRQQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -0.921
Rotatable Bond Count 1.0
Logd 0.913
Synonyms 2-methylbutyronitrile
Esol Class Very soluble
Functional Groups CC#N
Compound Name 2-Methylbutyronitrile
Prediction Hob Swissadme 0.0
Exact Mass 83.0735
Formal Charge 0.0
Monoisotopic Mass 83.0735
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 83.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.9824307999999999
Inchi InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
Smiles CCC(C)C#N
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Juncea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Avicennia Alba (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Basella Alba (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Caltha Alba (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Canella Alba (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ceropegia Juncea (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Crotalaria Juncea (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Crotolaria Juncea (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Eclipta Alba (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
  • 30. Outgoing r'ship FOUND_IN to/from Ipomea Alba (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Ladeania Juncea (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Lespedeza Juncea (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 37. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Sinapis Arvensis (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Sinapis Juncea (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Sinapis Nigra (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Sinapis Semen (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
Back to Browse   Back to Home