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Molecule
Quinoxalinedione
CAS: 15804-19-0 · C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15804-19-0
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
15804-19-0
SMILES
O=c1[nH]c2ccccc2[nH]c1=O
InChI Key
ABJFBJGGLJVMAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)
Names and Synonyms
- Quinoxalinedione Synonym
- 2,3-Quinoxalinedione, 1,4-dihydro- Synonym
- 1,4-Dihydro-2,3-quinoxalinedione Synonym
- 2,3-Quinoxalinediol Synonym
- 2,3-Dihydroxyquinoxaline Synonym
- 2,3(1H,4H)-Quinoxalinedione Synonym
- 1,2,3,4-Tetrahydro-2,3-dioxoquinoxaline Synonym
- NSC 8698 Synonym
- NSC 9431 Synonym
- 3-Hydroxy-1,2-dihydroquinoxalin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinoxalinedione | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=2C=CC=CC2NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ABJFBJGGLJVMAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2,3-Dihydroxyquinoxaline | CAS Common Chemistry |
| Quinoxalinedione | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.72 Ų | RDKit |
| LogP | 0.21639999999999993 | RDKit |
| 0.2164 | RDKit | |
| Molar Refractivity | 45.189400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
