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Olaquindox
CAS: 23696-28-8 | C12H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23696-28-8
Molecular Formula:
C12H13N3O4
Molecular Mass:
263.25 g/mol
Names and Synonyms:
Olaquindox
2-Quinoxalinecarboxamide, N-(2-hydroxyethyl)-3-methyl-, 1,4-dioxide
Olaquindox
BayoNox
Bayernox
Bisergon
2-[N-(2-Hydroxyethyl)carboxamide]-3-methylquinoxaline 1,4-dioxide
NSC 634933
2-((2-Hydroxyethyl)carbamoyl)-3-methylquinoxaline1,4-dioxide
Identifiers:
SMILES:
Cc1c(C(O)=NCCO)[n+](=O)c2ccccc2n1[O-]
InChI:
InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)
Key Properties
Melting Point
209 °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 | 263.25 g/mol | CAS Common Chemistry |
| 263.253 g/mol | RDKit | |
| 263.090605896 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCO)C1=C(N(=O)=C2C=CC=CC2=N1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17) | CAS Common Chemistry |
| InChI Key | InChIKey=TURHTASYUMWZCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Olaquindox | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.78000000000003 Ų | RDKit |
| LogP | 0.5070199999999999 | RDKit |
| Molar Refractivity | 69.92560000000002 | RDKit |
