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Home> Hot Product Listed T   > T6592904
103900-77-2 structure

T6592904

Iupac Name:ethyl 4-hydroxy-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CAS No.:103900-77-2
Molecular Weight:251.161
Molecular Formula:C10H21NO (isomer)
Names and Identifiers
Synonyms

MCULE-5815348348 MOLPORT-009-557-978 n-(1-acetylpiperidin-4-yl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide Z463324330 ZINC44966940

Inchi
InChI=1S/C9H8F3NO4/c1-2-17-8(16)6-4(14)3-5(15)13-7(6)9(10,11)12/h3H,2H2,1H3,(H2,13,14,15)
InChkey
QZEXFLHXHOIAAK-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(NC(=O)C=C1O)C(F)(F)F
Computational chemical data
  • Molecular Weight:251.161g/mol
  • Molecular Formula:C10H21NO
  • Compound Is Canonicalized:True
  • Exact Mass:251.041
  • Monoisotopic Mass:251.041
  • Complexity:422
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:17
  • 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: AAADccByOYAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHwAQCAAADAyhgBICCALABgCI AiXSWACAAAAgIAAACAEAAEgIBAQAIAACUAABdACIsUIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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