Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C5H2Br2N2O2/c6-4-1-3(9(10)11)2-5(7)8-4/h1-2H
SMILES Brc1cc(cc(n1)Br)[N+](=O)[O-]
InChI Key XIPATZUHJFQGQC-UHFFFAOYSA-N
Molecular Formula C5H2Br2N2O2
Exact Mass 281.890 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-07
Related Molecule
  • 2,6-dibromo-4-nitropyridine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP-3628

    Date : 20231103

    Start time : 19.11 h

    Label : CCP-3456

    ID : 271786

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Title : SG-CCP-3628

    Date : 20231103

    Start time : 16.28 h

    Label : CCP-3456

    ID : 271786

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    220662 surechembl
    16038748 pubchem
    Molport-002-500-069 molport
    The data in this table is sourced from UniChem at EBI.