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Home> Hot Product Listed D   > Docosanenitrile
643727-00-8 structure

Docosanenitrile

Iupac Name:(2E)-2-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile
CAS No.:643727-00-8
Molecular Weight:147.133
Molecular Formula:C13H10N2O4S2 (isomer)
Names and Identifiers
Synonyms

docosanonitrile

Inchi
InChI=1S/C8H5NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-3,5,11H/b6-3+
InChkey
VUUYLLQTKCSWQY-ZZXKWVIFSA-N
Canonical Smiles
C1=CC(=O)C(=CC1=CC#N)O
Properties
Density
1.5
Computational chemical data
  • Molecular Weight:147.133g/mol
  • Molecular Formula:C13H10N2O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:147.032
  • Monoisotopic Mass:147.032
  • Complexity:325
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:61.1A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAACAAADASBgAAAAAAAAgCY BqBSAAIgAAAgIAAICABAAEgIAAAAAQAAQAAAQAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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