Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H
SMILES	Clc1ccnc2c1ccc1c2nccc1Cl
InChI Key	GIEQBYJCGYHHSU-UHFFFAOYSA-N
Exact Mass	249.095 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
  Go to source

• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GIEQBYJCGYHHSU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/GIEQBYJCGYHHSU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-08-24
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-08-13 Start time : 10:24:52 UTC Creator : Fabian Schönle Label : CCP-3739 ID : 383756 Solvent : CDCl3 Temperature : 298.001414430355 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin Date : 2025-08-13 Start time : 12:56:52 UTC Creator : Fabian Schönle Label : CCP-3739 ID : 383756 Solvent : DMSO Temperature : 298.000516158808 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
TAWFOP	CCDC
J876.732G	Nikkaji
219391	PubChem
729192	eMolecules
87227183	PubChem: Thomson Pharma
SCHEMBL440421	SureChEMBL
5394-23-0	ACToR
CB62102111	ChemicalBook
DTXSID00202229	EPA CompTox Dashboard
ZINC000001596378	ZINC
The data in this table is sourced from UniChem at EBI.