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Home> Hot Product Listed T   > T6686608
124371-59-1 structure

T6686608

Iupac Name:methyl 5-bromo-2-chloro-3-nitrobenzoate
CAS No.:124371-59-1
Molecular Weight:294.485
Molecular Formula:C20H24N4O3S2 (isomer)
Names and Identifiers
Synonyms

1-(4-methyl-2-oxo-2h-chromen-7-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea MCULE-2328717141 MOLPORT-009-104-259 Z840574140

Inchi
InChI=1S/C8H5BrClNO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,1H3
InChkey
XVVAOPFGJSBHMS-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C1=CC(=CC(=C1Cl)[N+](=O)[O-])Br
Computational chemical data
  • Molecular Weight:294.485g/mol
  • Molecular Formula:C20H24N4O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:292.909
  • Monoisotopic Mass:292.909
  • Complexity:270
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.1A^2
  • Heavy Atom Count:15
  • 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: AAADcYByOAAEEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgJEAAABrAqBmCIyyIAQRACJ AiTSSwCCAAAkBgQgiAEAbuoIJjKBt5mAMQBkwAEI75e8yCCOAAAIUAEBABAAABCgAgIAIAAAAAAA AA==
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