CNI
7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
| Created: | 2007-11-08 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 19 |
| Chiral Atom Count | 0 |
| Bond Count | 20 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile |
| Systematic Name (OpenEye OEToolkits) | 7-nitro-2,3-dioxo-quinoxaline-6-carbonitrile |
| Formula | C9 H2 N4 O4 |
| Molecular Weight | 230.137 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1 |
| SMILES | CACTVS | 3.341 | [O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N |
| Canonical SMILES | CACTVS | 3.341 | [O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N |
| InChI | InChI | 1.03 | InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H |
| InChIKey | InChI | 1.03 | IAWXTSMHXFRLQR-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 5353536 |
| ChEMBL | CHEMBL9790 |
