Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C5H6ClN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)
SMILES Nc1c(N)ccnc1Cl
InChI Key PWOIYBVEDIFBEO-UHFFFAOYSA-N
Exact Mass 143.574 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PWOIYBVEDIFBEO-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/PWOIYBVEDIFBEO-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-27
Related Molecule
  • 2-chloropyridine-3,4-diamine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000020028387 ZINC
    DTXSID90301412 EPA CompTox Dashboard
    CB2947112 ChemicalBook
    14747804 PubChem: Thomson Pharma
    39217-08-8 ACToR
    285736 PubChem
    SCHEMBL337291 SureChEMBL
    7463112 eMolecules
    J1.876.825I Nikkaji
    The data in this table is sourced from UniChem at EBI.