Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C5H3BrIN/c6-4-1-2-8-3-5(4)7/h1-3H
SMILES Brc1ccncc1I
InChI Key KDWZDHRURBJEIN-UHFFFAOYSA-N
Molecular Formula C5H3BrIN
Exact Mass 283.892 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KDWZDHRURBJEIN-UHFFFAOYSA-N/CHMO0000593
Version
Author Helena Šimek Tosino
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-27
Related Molecule
  • 4-bromo-3-iodopyridine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : HMS-CCP3737

    date : 20240522

    starting time : 10.15 h

    label : HMS-1300

    id : 117105

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : HMS-CCP3737-DMSO

    date : 20240522

    starting time : 10.08 h

    label : HMS-1300

    id : 117105

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    16196715 surechembl
    52911178 pubchem
    Molport-015-143-621 molport
    The data in this table is sourced from UniChem at EBI.