2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile

2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile bmse011163 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C12H14ClN3

Natural Isotopic Abundance Mass: 235.71265999999986

Mono-Isotopic Molecular Masses:

  • C12N14: 235.087625143
  • C13N14: 247.12788319900005
  • C12N15: 238.078729822
  • C13N15: 250.11898787800007

InChI string: InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2

IUPAC: 2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)