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Home> Hot Product Listed C   > CHEMBRDG-BB 7109536
5468-36-0 structure

CHEMBRDG-BB 7109536

Iupac Name:5,6,7,8-tetrahydro-2H-cinnolin-3-one
CAS No.:5468-36-0
Molecular Weight:150.181
Molecular Formula:C13H16O4 (isomer)
Names and Identifiers
Synonyms

5-HYDROXY-3,4,7-TRIMETHYL-2H-CHROMEN-2-ONE OTAVA-BB 1090196

Inchi
InChI=1S/C8H10N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h5H,1-4H2,(H,10,11)
InChkey
YZVBTQDJTRCXMW-UHFFFAOYSA-N
Canonical Smiles
C1CCC2=NNC(=O)C=C2C1
Properties
Refractive Index
1.666
Flash Point
208.9°C
Computational chemical data
  • Molecular Weight:150.181g/mol
  • Molecular Formula:C13H16O4
  • Compound Is Canonicalized:True
  • Exact Mass:150.079
  • Monoisotopic Mass:150.079
  • Complexity:253
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:41.5A^2
  • Heavy Atom Count:11
  • 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: AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAHgAYAAAADAiBgAAAAABiAACo AyFyEACQAAAgAAASCAAwAFgAAAIAAQAAAAAAmAAIAQMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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