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Home> Encyclopedia > Hot Product Listed 5   > 5-cyano-isoindoline hydrochloride
1159823-51-4 structure

5-cyano-isoindoline hydrochloride

Iupac Name:2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride
CAS No.:1159823-51-4
Molecular Weight:180.635
Molecular Formula:C9H9ClN2 (isomer)
Names and Identifiers
Synonyms

1357AJ 2,3-dihydro-1h-isoindole-5-carbonitrile hydrochloride AK155441 AKOS024258852 BG00909835 DS-8379 isoindoline-5-carbonitrile hydrochloride KB-225163 KS-00000SDN mfcd10700140 MOLPORT-035-688-844 Z2509351070

Inchi
InChI=1S/C9H8N2.ClH/c10-4-7-1-2-8-5-11-6-9(8)3-7;/h1-3,11H,5-6H2;1H
InChkey
DIGADCVKPVECTM-UHFFFAOYSA-N
Canonical Smiles
C1C2=C(CN1)C=C(C=C2)C#N.Cl
Computational chemical data
  • Molecular Weight:180.635g/mol
  • Molecular Formula:C9H9ClN2
  • Compound Is Canonicalized:True
  • Exact Mass:180.045
  • Monoisotopic Mass:180.045
  • Complexity:191
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:35.8A^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:2
  • CACTVS Substructure Key Fingerprint: AAADccBzAAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAAQAAAADADBGAQwAILAAACQ BiBCAACiAAAgAAAIiIAIBIgIoCKAkRGEIAhggACIiA8QgMAOwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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