Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C11H8BrNO2/c1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10/h2-6H,1H3
SMILES COC(=O)c1ccc2c(c1)cc(cn2)Br
InChI Key IQKJYNVCQVDCOU-UHFFFAOYSA-N
Exact Mass 266.091 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IQKJYNVCQVDCOU-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/IQKJYNVCQVDCOU-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-08
Related Molecule
  • methyl 3-bromoquinoline-6-carboxylate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-06-06

    Start time : 15:13:46 UTC

    Creator : Simone Gräßle

    Label : CCP-3712

    ID : 371362

    Solvent : CDCl3

    Temperature : 298.000605985963 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    SCHEMBL1680401 SureChEMBL
    56636124 PubChem
    ZINC000116841684 ZINC
    The data in this table is sourced from UniChem at EBI.