Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
SMILES Cc1c(C=O)nc[nH]1
InChI Key KMWCSNCNHSEXIF-UHFFFAOYSA-N
Molecular Formula C5H6N2O
Exact Mass 110.114 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KMWCSNCNHSEXIF-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KMWCSNCNHSEXIF-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-27
Related Molecule
  • 5-methyl-1H-imidazole-4-carbaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : JAL-CCP-3696

    date : 20240122

    starting time : 18.21 h

    label : JAL-1

    id : 111197

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : JAL-CCP-3686

    date : 20240122

    starting time : 18.43 h

    label : JAL-1

    id : 111197

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    ZINC000004807266 ZINC
    DTXSID90383814 EPA CompTox Dashboard
    J913.373I Nikkaji
    CB5342679 ChemicalBook
    68282-53-1 ACToR
    SCHEMBL632905 SureChEMBL
    16373416 PubChem: Thomson Pharma
    503963 eMolecules
    16105140 PubChem: Thomson Pharma
    2795887 PubChem
    The data in this table is sourced from UniChem at EBI.