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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
Names and Synonyms:
Quinoxalinedione
2,3-Quinoxalinedione, 1,4-dihydro-
1,4-Dihydro-2,3-quinoxalinedione
2,3-Quinoxalinediol
2,3-Dihydroxyquinoxaline
2,3(1H,4H)-Quinoxalinedione
1,2,3,4-Tetrahydro-2,3-dioxoquinoxaline
NSC 8698
NSC 9431
3-Hydroxy-1,2-dihydroquinoxalin-2-one
Identifiers:
SMILES:
O=c1[nH]c2ccccc2[nH]c1=O
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)
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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 | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.042927432 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 |
| Molar Refractivity | 45.189400000000006 | RDKit |
