Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H4BrNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)
SMILES Brc1ccc2c(c1)C(=O)NC2=O
InChI Key GNYICZVGHULCHE-UHFFFAOYSA-N
Molecular Formula C8H4BrNO2
Exact Mass 226.027 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GNYICZVGHULCHE-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/GNYICZVGHULCHE-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-05-03T02:10:50.147609
MetadataModified 2025-05-04T02:10:30.923756
MetadataPublished 2025-04-29
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
236018 PubChem
MCULE-6804383479 Mcule
636718 eMolecules
17435563 PubChem: Thomson Pharma
6941-75-9 ACToR
SCHEMBL383829 SureChEMBL
CB6120502 ChemicalBook
J2.636.978I Nikkaji
DTXSID90284615 EPA CompTox Dashboard
ZINC000000406661 ZINC
The data in this table is sourced from UniChem at EBI.