Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

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/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-07
Related Molecule
  • 2,6-dibromo-4-nitropyridine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CCP-3628

    date : 20231103

    starting time : 17.32 h

    label : CCP-3456

    id : 271786

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    DTXSID70581316 EPA CompTox Dashboard
    ZINC000012649698 ZINC
    CB6205757 ChemicalBook
    24421407 PubChem: Thomson Pharma
    175422-04-5 ACToR
    17253732 eMolecules
    SCHEMBL220662 SureChEMBL
    16038748 PubChem
    The data in this table is sourced from UniChem at EBI.