For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
5-(Acetylamino)-2-nitrobenzoic acid
SpectraBase Compound ID Bq6J4D0zgam
InChI InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey ZSHFMOUMOUOGKI-UHFFFAOYSA-N
Mol Weight 224.17 g/mol
Molecular Formula C9H8N2O5
Exact Mass 224.043321 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 6og6yLPoZxU
Name 5-(Acetylamino)-2-nitrobenzoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 4368-83-6
Comments 100 mM 5-(acetylamino)-2-nitrobenzoic acid - vendor: Maybridge; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C9H8N2O5
IUPAC Name 5-acetamido-2-nitro-benzoic acid
InChI InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey ZSHFMOUMOUOGKI-UHFFFAOYSA-N
PubChem Compound ID 78076
SMILES CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
Source File Reference bmse000174