Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
SMILES Cc1nc2c([nH]1)cccc2
InChI Key LDZYRENCLPUXAX-UHFFFAOYSA-N
Molecular Formula C8H8N2
Exact Mass 132.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LDZYRENCLPUXAX-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/LDZYRENCLPUXAX-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-12-09
Related Molecule
  • 2-methyl-1H-benzimidazole
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    11984 PubChem
    ZH8IWW7Y8B FDA SRS
    30304-58-6 ACToR
    SCHEMBL111276 SureChEMBL
    15194531 PubChem: Thomson Pharma
    528044 eMolecules
    76050 NMRShiftDB
    MCULE-7622017709 Mcule
    CB5439553 ChemicalBook
    CHEMBL309135 ChEMBL
    DTXSID5060641 EPA CompTox Dashboard
    8P7 PDBe
    ZINC000000164607 ZINC
    50404850 BindingDB
    194887 ChEBI
    HMDB0245225 Human Metabolome Database
    KOWYEA CCDC
    J3.001E Nikkaji
    The data in this table is sourced from UniChem at EBI.