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Home> Hot Product Listed M   > MOLPORT-002-466-176
1260776-79-1 structure

MOLPORT-002-466-176

Iupac Name:2-chloro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CAS No.:1260776-79-1
Molecular Weight:236.699
Molecular Formula:C20H14F3N3OS (isomer)
Names and Identifiers
Synonyms

(4-bromo-2-chloro-6-methylphenoxy)acetic acid AC1Q2GCM AKOS000117323 EN300-08793 ZINC3311597

Inchi
InChI=1S/C12H13ClN2O/c13-12-6-10(4-3-9(12)7-14)15-5-1-2-11(16)8-15/h3-4,6,11,16H,1-2,5,8H2
InChkey
RPQXUPALPYXKMB-UHFFFAOYSA-N
Canonical Smiles
C1CC(CN(C1)C2=CC(=C(C=C2)C#N)Cl)O
Computational chemical data
  • Molecular Weight:236.699g/mol
  • Molecular Formula:C20H14F3N3OS
  • Compound Is Canonicalized:True
  • Exact Mass:236.072
  • Monoisotopic Mass:236.072
  • Complexity:288
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.3A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIACAAADB7hmCYwwIMAAgCQ BiRCQACiAAAhBwAIiAAIZogKsCLBk5GEYAhkgADYyA8wgAAOCAAAAAIBAAAQAAAABAIAAAAAAAAA AA==
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