Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C6H4ClN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
SMILES N#Cc1cnc(c(c1)Cl)N
InChI Key XDDIMILABMXHFG-UHFFFAOYSA-N
Exact Mass 153.569 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XDDIMILABMXHFG-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/XDDIMILABMXHFG-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-03-30
Related Molecule
  • 6-amino-5-chloropyridine-3-carbonitrile
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2026-02-06

    starting time : 15:53:48 UTC

    creator : Simone Gräßle

    Solvent : CDCl3

    temperature : 300.0009 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : TopSpin

    date : 2026-02-06

    starting time : 16:00:02 UTC

    creator : Simone Gräßle

    Solvent : DMSO

    temperature : 300.0012 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.