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Home> Encyclopedia > Hot Product Listed 6   > 6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-
890094-38-9 structure

6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-

Iupac Name:2-chloro-5-nitro-N-propan-2-ylpyrimidin-4-amine
CAS No.:890094-38-9
Molecular Weight:216.625
Molecular Formula:C16H17N3O2S (isomer)
Names and Identifiers
Synonyms

1,2,3,4-tetrahydroquinoxaline-6-carbonitrile 6-Quinoxalinecarbonitrile, 1,2,3,4-tetrahydro- AK459495 AKOS027414097

Inchi
InChI=1S/C7H9ClN4O2/c1-4(2)10-6-5(12(13)14)3-9-7(8)11-6/h3-4H,1-2H3,(H,9,10,11)
InChkey
XGDPRAOPHIPUTB-UHFFFAOYSA-N
Canonical Smiles
CC(C)NC1=NC(=NC=C1[N+](=O)[O-])Cl
Isomers Smiles
CC(C)NC1=NC(=NC=C1[N+](=O)[O-])Cl
Computational chemical data
  • Molecular Weight:216.625g/mol
  • Molecular Formula:C16H17N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:216.041
  • Monoisotopic Mass:216.041
  • Complexity:208
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:83.6A^2
  • Heavy Atom Count:14
  • 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: AAADccBjsAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIUAAAACCjBEgQv8JbYUACh ABZnZwCAgCkREqAhUKAodBKASIBASEAUBAgIEILAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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