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Home> Hot Product Listed T   > T6667518
439094-81-2 structure

T6667518

Iupac Name:1-(4-acetylphenyl)pyrrole-2-carbaldehyde
CAS No.:439094-81-2
Molecular Weight:213.236
Molecular Formula:C22H21N5O3S (isomer)
Names and Identifiers
Synonyms

2-nitro-n-(6-phenoxypyridin-3-yl)benzene-1-sulfonamide MCULE-4859224650 MOLPORT-009-071-727 Z815630046 ZINC47212124

Inchi
InChI=1S/C13H11NO2/c1-10(16)11-4-6-12(7-5-11)14-8-2-3-13(14)9-15/h2-9H,1H3
InChkey
TYHQAUHEAPTDNR-UHFFFAOYSA-N
Canonical Smiles
CC(=O)C1=CC=C(C=C1)N2C=CC=C2C=O
Computational chemical data
  • Molecular Weight:213.236g/mol
  • Molecular Formula:C22H21N5O3S
  • Compound Is Canonicalized:True
  • Exact Mass:213.079
  • Monoisotopic Mass:213.079
  • Complexity:269
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:39.1A^2
  • Heavy Atom Count:16
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAAAAAADAzhngY+wJMMEACo A7x3xACCgCA3AiAI2CG4ZNgIIPLAlbGEIQhggADIyYcYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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