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Molecule
Cnqx
CAS: 115066-14-3 · C9H4N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115066-14-3
- Molecular Formula
- C9H4N4O4
- Molecular Mass
- 232.15 g/mol
Identifiers
CAS Registry Number
115066-14-3
SMILES
N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChI Key
RPXVIAFEQBNEAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
Names and Synonyms
- Cnqx Common Name
- 6-Quinoxalinecarbonitrile, 1,2,3,4-tetrahydro-7-nitro-2,3-dioxo- Synonym
- 1,2,3,4-Tetrahydro-7-nitro-2,3-dioxo-6-quinoxalinecarbonitrile Synonym
- FG 9065 Synonym
- 6-Cyano-2,3-dihydroxy-7-nitroquinoxaline Synonym
- 6-Cyano-7-nitroquinoxaline-2,3-dione Synonym
- CNQX Synonym
- 2,3-Dioxo-7-nitro-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.15 g/mol | CAS Common Chemistry |
| 232.155 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CNQX | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=C2NC(=O)C(=O)NC2=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RPXVIAFEQBNEAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 6-Cyano-7-nitroquinoxaline-2,3-dione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 133.17000000000002 Ų | RDKit |
| 133.17 Ų | RDKit | |
| LogP | 0.8208799999999998 | RDKit |
| 0.8209 | RDKit | |
| Molar Refractivity | 54.237 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.023254608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 232.15 g/mol. Edit any field — others recompute live.
