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Molecule
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
Identifiers
CAS Registry Number
13297-17-1
SMILES
CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChI Key
CUJMCPPBTUATEJ-UHFFFAOYSA-N
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
Names and Synonyms
- Mequindox Synonym
- Ethanone, 1-(3-methyl-1,4-dioxido-2-quinoxalinyl)- Synonym
- Ketone, methyl 3-methyl-2-quinoxalinyl, N,N′-dioxide Synonym
- Ethanone, 1-(3-methyl-2-quinoxalinyl)-, N,N′-dioxide Synonym
- 1-(3-Methyl-1,4-dioxido-2-quinoxalinyl)ethanone Synonym
- 2-Acetyl-3-methylquinoxaline 1,4-di-N-oxide Synonym
- 2-Acetyl-3-methylquinoxaline 1,4-dioxide Synonym
- 2-Methyl-3-acetylquinoxaline 1,4-dioxide Synonym
- Maqo Synonym
- Maquindox Synonym
- Mequindox Synonym
- 3-Acetyl-2-methylquinoxaline-1,4-diium-1,4-bis(olate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.21200000000002 g/mol | RDKit | |
| 218.212 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.03 Ų | RDKit |
| 67.37 Ų | chempirical lib | |
| LogP | 1.41272 | RDKit |
| 1.4127 | RDKit | |
| Molar Refractivity | 58.81150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 218.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 218.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10N2O3.
