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Home> Hot Product Listed O   > O-ethyl S-3-nitrobenzyl carbonodithioate
853910-50-6 structure

O-ethyl S-3-nitrobenzyl carbonodithioate

Iupac Name:5-amino-2-(cyanomethyl)benzonitrile
CAS No.:853910-50-6
Molecular Weight:157.176
Molecular Formula:C14H15N3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C9H7N3/c10-4-3-7-1-2-9(12)5-8(7)6-11/h1-2,5H,3,12H2
InChkey
DFNAILPFBJIZKY-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1N)C#N)CC#N
Computational chemical data
  • Molecular Weight:157.176g/mol
  • Molecular Formula:C14H15N3
  • Compound Is Canonicalized:True
  • Exact Mass:157.064
  • Monoisotopic Mass:157.064
  • Complexity:241
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:73.6A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADAiBGAAwwIBAAACQ BiRCQACiAAAgAgAIiAAAZIgIoCKAkZGAIABgkAAIyA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAA AA==
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