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Molecule
Acetylpyrazine
CAS: 22047-25-2 · C6H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22047-25-2
- Molecular Formula
- C6H6N2O
- Molecular Mass
- 122.13 g/mol
Identifiers
CAS Registry Number
22047-25-2
SMILES
CC(=O)c1cnccn1
InChI Key
DBZAKQWXICEWNW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
Names and Synonyms
- Acetylpyrazine Common Name
- Ethanone, 1-(2-pyrazinyl)- Synonym
- Ketone, methyl pyrazinyl Synonym
- Ethanone, 1-pyrazinyl- Synonym
- 1-(2-Pyrazinyl)ethanone Synonym
- 2-Acetylpyrazine Synonym
- Acetylpyrazine Synonym
- Pyrazine methyl ketone Synonym
- NSC 72374 Synonym
- 1-(Pyrazin-2-yl)ethanone Synonym
- 1-(2-Pyrazinyl)-1-ethanone Synonym
- 2-Acetyl-1,4-pyrazine Synonym
- Methyl pyrazin-2-yl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999998 g/mol | RDKit | |
| 122.127 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylpyrazine | CAS Common Chemistry |
| Boiling Point | 79-80 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CN=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBZAKQWXICEWNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | Acetylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| 41.79 Ų | chempirical lib | |
| LogP | 0.6792 | RDKit |
| Molar Refractivity | 32.03649999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 122.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 122.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O.
