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ScientificNameLabel
2-pentene nitrile
PHCD compound ID : 4752
Chemical Names :
2-pentene nitrile
Molecular Formula : C5H7N1
Molecular Weight : 81.057849
More Details :
Names & Synonyms: (E)-pent-2-enenitrile , (E)-2-pentenenitrile
Smiles: CC/C=C/C#N
InChi : InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+
InChi Key : InChIKey=ISBHMJZRKAFTGE-ONEGZZNKSA-N
PubChem ID : 5364360
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 10.634935
Hydrogen bond donor count : 0 Electric dipole moment : 4.744
XLogP : 1.308 VDW volume : 98.123766
Molecular weight : 81.057849 HOMO-LUMO gap : 10.303000
Herb list :
Refrences & Litretures:
  
752.      Journal:'Journal of Essential Oil Research'      Year:'2011'      Volume:'22'      Page:'483'      DOI:'org/10.1080/10412905.2010.9700377'      Title:'Volatile Constituents in Dried Roots of Isatis tinctorial L. (Brassicaceae)'
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