Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
SMILES COC(=O)c1c[nH]c2c1cccc2
InChI Key QXAUTQFAWKKNLM-UHFFFAOYSA-N
Exact Mass 175.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXAUTQFAWKKNLM-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QXAUTQFAWKKNLM-UHFFFAOYSA-N/CHMO0000593
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • methyl 1H-indole-3-carboxylate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:65019 chebi
    C2Y rcsb_pdb
    CHEMBL2270066 chembl
    1093530 surechembl
    30031033 surechembl
    589098 pubchem
    PD157982 probes_and_drugs
    FOMVIN CCDC
    168677 brenda
    Molport-000-141-448 molport
    50250885 bindingdb
    The data in this table is sourced from UniChem at EBI.