Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H10N2O4/c1-3-14-8(11)6-4-7(10(12)13)5(2)9-6/h4,9H,3H2,1-2H3
SMILES CCOC(=O)c1[nH]c(c(c1)[N+](=O)[O-])C
InChI Key STYBMPQELKKJIE-UHFFFAOYSA-N
Exact Mass 198.176 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/STYBMPQELKKJIE-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/STYBMPQELKKJIE-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-26
Related Molecule
  • ethyl 5-methyl-4-nitro-1H-pyrrole-2-carboxylate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-04-30

    starting time : 13:37:18 UTC

    creator : Patrick Hofmann

    label : PHF-170

    id : 364997

    Solvent : CDCl3

    temperature : 298.0016 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    9650786 surechembl
    10631805 pubchem
    The data in this table is sourced from UniChem at EBI.