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Mequindox
CAS: 13297-17-1 | C11H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13297-17-1
Molecular Formula:
C11H10N2O3
Molecular Mass:
218.21 g/mol
Names and Synonyms:
Mequindox
Ethanone, 1-(3-methyl-1,4-dioxido-2-quinoxalinyl)-
Ketone, methyl 3-methyl-2-quinoxalinyl, N,N′-dioxide
Ethanone, 1-(3-methyl-2-quinoxalinyl)-, N,N′-dioxide
1-(3-Methyl-1,4-dioxido-2-quinoxalinyl)ethanone
2-Acetyl-3-methylquinoxaline 1,4-di-N-oxide
2-Acetyl-3-methylquinoxaline 1,4-dioxide
2-Methyl-3-acetylquinoxaline 1,4-dioxide
Maqo
Maquindox
Mequindox
3-Acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
Identifiers:
SMILES:
CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChI:
InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3
Key Properties
Melting Point
153-154 °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 | 218.21 g/mol | CAS Common Chemistry |
| 218.21200000000002 g/mol | RDKit | |
| 218.06914218 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=C(N(=O)=C2C=CC=CC2=N1=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUJMCPPBTUATEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | Mequindox | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.03 Ų | RDKit |
| LogP | 1.41272 | RDKit |
| Molar Refractivity | 58.81150000000003 | RDKit |
