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Nbqx
CAS: 118876-58-7 | C12H8N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118876-58-7
Molecular Formula:
C12H8N4O6S
Molecular Mass:
336.29 g/mol
Names and Synonyms:
Nbqx
Benzo[f]quinoxaline-7-sulfonamide, 1,2,3,4-tetrahydro-6-nitro-2,3-dioxo-
1,2,3,4-Tetrahydro-6-nitro-2,3-dioxobenzo[f]quinoxaline-7-sulfonamide
FG 9202
NBQX
Identifiers:
SMILES:
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChI:
InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.29 g/mol | CAS Common Chemistry |
| 336.285 g/mol | RDKit | |
| 336.016454976 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/NBQX | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=2C=C(C=3C(=CC=CC3S(=O)(=O)N)C2NC1=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=UQNAFPHGVPVTAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydro-6-nitro-2,3-dioxobenzo[f]quinoxaline-7-sulfonamide | CAS Common Chemistry |
| NBQX | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 169.54000000000002 Ų | RDKit |
| LogP | 0.7497999999999998 | RDKit |
| Molar Refractivity | 78.40119999999999 | RDKit |
