Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H5NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-4H,(H,9,10,11);/q;+1/p-1
SMILES O=C1[N-]C(=O)c2c1cccc2.[K+]
InChI Key FYRHIOVKTDQVFC-UHFFFAOYSA-M
Molecular Formula C8H4KNO2
Exact Mass 185.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0000593
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-01
Related Molecule
  • potassium;3-oxoisoindol-1-olate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3707 CDCl3

    date : 20240607

    starting time : 17.57 h

    label : JAL-45

    id : 118089

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3707 DMSO

    date : 20240607

    starting time : 18.58 h

    label : JAL-45

    id : 118089

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    23691984 PubChem
    CB9265842 ChemicalBook
    DTXSID5027358 EPA CompTox Dashboard
    J62.971E Nikkaji
    CHEMBL3183390 ChEMBL
    SCHEMBL9230 SureChEMBL
    X6KKA27DIL FDA SRS
    484211 eMolecules
    29781461 eMolecules
    3356745 PubChem
    16008481 PubChem: Thomson Pharma
    15219749 PubChem: Thomson Pharma
    1074-82-4 ACToR
    The data in this table is sourced from UniChem at EBI.