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Molecule
2,3,6-Trimethylquinoxaline
CAS: 17635-21-1 · C11H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17635-21-1
- Molecular Formula
- C11H12N2
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
17635-21-1
SMILES
Cc1ccc2nc(C)c(C)nc2c1
InChI Key
GQRWKGBOBWHKHP-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3
Names and Synonyms
- 2,3,6-Trimethylquinoxaline Synonym
- Quinoxaline, 2,3,6-trimethyl- Synonym
- 2,3,6-Trimethylquinoxaline Synonym
- 6-Methyl-2,3-dimethylquinoxaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.23100000000002 g/mol | RDKit | |
| 172.231 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC(=CC2N=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQRWKGBOBWHKHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3,6-Trimethylquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.555060000000001 | RDKit |
| 2.5551 | RDKit | |
| Molar Refractivity | 53.74900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 172.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2.
