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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenal,3-[4-(acetyloxy)phenyl]-, (2E)-
561299-72-7 structure

2-Propenal,3-[4-(acetyloxy)phenyl]-, (2E)-

Iupac Name:3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
CAS No.:561299-72-7
Molecular Weight:191.234
Molecular Formula:C5H9NO2 (isomer)
Names and Identifiers
Synonyms

(E)-4-Acetoxycinnamaldehyde 2-PROPENAL, 3-(4-(ACETYLOXY)PHENYL)-,(2E) 2-Propenal,3-[4-(acetyloxy)phenyl]-, (E)- 4-ACETOXYCINNAMALDEHYDE

Inchi
InChI=1S/C10H13N3O/c14-10-9-7-3-1-2-4-8(7)12-13(9)6-5-11-10/h1-6H2,(H,11,14)
InChkey
NXJXUHCZSOACBW-UHFFFAOYSA-N
Canonical Smiles
C1CCC2=NN3CCNC(=O)C3=C2C1
Properties
Density
1.4
Refractive Index
1.764
Computational chemical data
  • Molecular Weight:191.234g/mol
  • Molecular Formula:C5H9NO2
  • Compound Is Canonicalized:True
  • Exact Mass:191.106
  • Monoisotopic Mass:191.106
  • Complexity:256
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:46.9A^2
  • Heavy Atom Count:14
  • 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: AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBgAAAHgAYAAAADAjBngQAgJLIAACq AwVwVACQBAAngAAQWKG4RFgAYBJA1PGUhQhgngDISQMciICOAAAAAAAAAAAAAAAAAAQAAAAAAAAA AA==
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