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Molecule
2,3,5-Trimethylpyrazine
CAS: 14667-55-1 · C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14667-55-1
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
14667-55-1
SMILES
Cc1cnc(C)c(C)n1
InChI Key
IAEGWXHKWJGQAZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
Names and Synonyms
- 2,3,5-Trimethylpyrazine Synonym
- Pyrazine, 2,3,5-trimethyl- Synonym
- Pyrazine, trimethyl- Synonym
- 2,3,5-Trimethylpyrazine Synonym
- Trimethylpyrazine Synonym
- 2,3,6-Trimethylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999999 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,3,5-Trimethylpyrazine | CAS Common Chemistry |
| Boiling Point | 171.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(N=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IAEGWXHKWJGQAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Trimethylpyrazine | CAS Common Chemistry |
| 2,3,5-Trimethylpyrazine | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.4018599999999999 | RDKit |
| 1.4019 | RDKit | |
| Molar Refractivity | 36.243 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 122.08439831999999 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 = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
