2-Nitro-5-thiocyanatobenzoate (CHEBI:189220)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	2-Nitro-5-thiocyanatobenzoate

ChEBI ID	CHEBI:189220

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C8H3N2O4S

Net Charge

-1

Average Mass

223.180

Monoisotopic Mass

222.98190

InChI

InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/p-1

InChIKey

NQUNIMFHIWQQGJ-UHFFFAOYSA-M

SMILES

S(C1=CC(=C([N+]([O-])=O)C=C1)C([O-])=O)C#N

Metabolite of Species	Details
Arabidopsis thaliana (NCBI:txid3702)	Found in leaf (BTO:0000713). See: MetaboLights Study

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	2-Nitro-5-thiocyanatobenzoate (CHEBI:189220) is a nitrobenzoic acid (CHEBI:25553)

IUPAC Name

2-nitro-5-thiocyanatobenzoate