Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C5H2Br2N2O2/c6-4-1-3(9(10)11)2-5(7)8-4/h1-2H
SMILES	Brc1cc(cc(n1)Br)[N+](=O)[O-]
InChI Key	XIPATZUHJFQGQC-UHFFFAOYSA-N
Exact Mass	281.890 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:51:38.075110
MetadataModified	2024-09-23T09:44:34.653045
MetadataPublished

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : SG-CCP-3628 Date : 20231103 Start time : 16.28 h Instrument : spect Label : CCP-3456 ID : 271786 Solvent : chloroform-D1 (CDCl3) Number of scans : 512 Title : SG-CCP-3628 Date : 20231103 Start time : 19.11 h Instrument : spect Label : CCP-3456 ID : 271786 Solvent : DMSO

Data-Source Molecule ID	Data-Source
ZINC000012649698	ZINC
DTXSID70581316	EPA CompTox Dashboard
CB6205757	ChemicalBook
17253732	eMolecules
24421407	PubChem: Thomson Pharma
175422-04-5	ACToR
SCHEMBL220662	SureChEMBL
MolPort-002-500-069	MolPort
16038748	PubChem
The data in this table is sourced from UniChem at EBI.