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Home> Hot Product Listed B   > Benzeneacetonitrile, 4-amino-5-methoxy-2-methyl- (9CI)
954215-11-3 structure

Benzeneacetonitrile, 4-amino-5-methoxy-2-methyl- (9CI)

Iupac Name:methyl 2-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
CAS No.:954215-11-3
Molecular Weight:313.107
Molecular Formula:C14H16N2O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C11H9BrN2O4/c1-17-6-4-14-10(12)8-7(6)5(3-13-8)9(15)11(16)18-2/h3-4,13H,1-2H3
InChkey
JAVFIHKQIIFDNL-UHFFFAOYSA-N
Canonical Smiles
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)OC)Br
Computational chemical data
  • Molecular Weight:313.107g/mol
  • Molecular Formula:C14H16N2O
  • Compound Is Canonicalized:True
  • Exact Mass:311.975
  • Monoisotopic Mass:311.975
  • Complexity:352
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:81.3A^2
  • Heavy Atom Count:18
  • 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: AAADccBzOAAAEAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgBQAAABPAzBngYuzvLJlACo A5T3TAaCiCQ1cCQA2aFvXPgOZnrEtJ+VMahmwBnY69e+fQ9egAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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