Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2
SMILES N#Cc1cc(N)c(cc1C#N)N
InChI Key PCKAZQYWUDIFQM-UHFFFAOYSA-N
Molecular Formula C8H6N4
Exact Mass 158.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PCKAZQYWUDIFQM-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/PCKAZQYWUDIFQM-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Lukas Langer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-07
Related Molecule
  • 4,5-diaminobenzene-1,2-dicarbonitrile
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL240599 SureChEMBL
    16608310 PubChem: Thomson Pharma
    1749122 eMolecules
    CB21863484 ChemicalBook
    J2.584.274J Nikkaji
    VOQKUI CCDC
    ZINC000000039406 ZINC
    DTXSID00350279 EPA CompTox Dashboard
    676368 PubChem
    MCULE-3563168472 Mcule
    The data in this table is sourced from UniChem at EBI.