Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
SMILES N#Cc1ccc(cn1)Br
InChI Key DMSHUVBQFSNBBL-UHFFFAOYSA-N
Exact Mass 183.005 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DMSHUVBQFSNBBL-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DMSHUVBQFSNBBL-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-03-31
Related Molecule
  • 5-bromopyridine-2-carbonitrile
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2026-03-26

    starting time : 14:31:23 UTC

    creator : Simone Gräßle

    Solvent : CDCl3

    temperature : 297.998749558098 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2026-03-26

    starting time : 14:47:30 UTC

    creator : Simone Gräßle

    Solvent : DMSO

    temperature : 297.999468175336 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    156136 surechembl
    29627845 surechembl
    817154 pubchem
    DTXSID50355754 comptox
    Molport-000-140-619 molport
    The data in this table is sourced from UniChem at EBI.