Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C12H6Br2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H
SMILES	Brc1ccnc2c1ccc1c2nccc1Br
InChI Key	AKZAIDYHEKUXBU-UHFFFAOYSA-N
Exact Mass	337.997 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AKZAIDYHEKUXBU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/AKZAIDYHEKUXBU-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 : 2025-07-30 starting time : 16:32:11 UTC creator : Fabian Schönle label : CCP-3729 id : 379252 Solvent : DMSO temperature : 297.996563764 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin date : 2025-07-30 starting time : 17:08:51 UTC creator : Fabian Schönle label : CCP-3729 id : 379252 Solvent : CDCl3 temperature : 297.999258578642 K PULPROG : zg30 number of scans : 16 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
ZINC000095079060	ZINC
CB92637717	ChemicalBook
J876.731I	Nikkaji
DTXSID90464571	EPA CompTox Dashboard
11393583	PubChem
16488317	PubChem: Thomson Pharma
SCHEMBL2206337	SureChEMBL
The data in this table is sourced from UniChem at EBI.