Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C7H7ClN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
SMILES Cc1cc(Cl)c(c(c1)[N+](=O)[O-])N
InChI Key UGXUJYWOKLTNET-UHFFFAOYSA-N
Molecular Formula C7H7ClN2O2
Exact Mass 186.596 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UGXUJYWOKLTNET-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/UGXUJYWOKLTNET-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-19
Related Molecule
  • 2-chloro-4-methyl-6-nitroaniline
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : CCP-3689

    date : 20231214

    starting time : 18.06 h

    label : CCP-3519

    id : 287662

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    ZINC000004748106 ZINC
    7353112 eMolecules
    79595 PubChem
    SCHEMBL8574365 SureChEMBL
    5465-33-8 ACToR
    56406-26-9 ACToR
    DTXSID90203109 EPA CompTox Dashboard
    CB7304211 ChemicalBook
    The data in this table is sourced from UniChem at EBI.