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Home> Hot Product Listed S   > SCHEMBL3569466
1184916-94-6 structure

SCHEMBL3569466

Iupac Name:1-oxo-2H-isoquinoline-6-carbonitrile
CAS No.:1184916-94-6
Molecular Weight:170.171
Molecular Formula:C19H17N3O4 (isomer)
Names and Identifiers
Synonyms

4h-pyran-4-one, 2-(hydroxymethyl)-5-phenyl-

Inchi
InChI=1S/C10H6N2O/c11-6-7-1-2-9-8(5-7)3-4-12-10(9)13/h1-5H,(H,12,13)
InChkey
CYMWXJNXVVCPRZ-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(C=CNC2=O)C=C1C#N
Computational chemical data
  • Molecular Weight:170.171g/mol
  • Molecular Formula:C19H17N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:170.048
  • Monoisotopic Mass:170.048
  • Complexity:299
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:52.9A^2
  • Heavy Atom Count:13
  • 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: AAADcYBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADADBmAQwAILAAACY BiFWUACiAAAkAgAIiIEIBMgIoDKAlRGEIQhgggAIiY8YiMCOwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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  • Tel:86-571-88938639
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