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Molecule
3-Methyl-2(1H)-Pyrazinone
CAS: 19838-07-4 · C5H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19838-07-4
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
19838-07-4
SMILES
Cc1ncc[nH]c1=O
InChI Key
LDQRWMQHTORUIY-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
Names and Synonyms
- 3-Methyl-2(1H)-Pyrazinone Systematic Name
- 2(1H)-Pyrazinone, 3-methyl- Synonym
- Pyrazinol, 3-methyl- Synonym
- 3-Methyl-2(1H)-pyrazinone Synonym
- 2-Hydroxy-3-methylpyrazine Synonym
- 3-Methylpyrazin-2-ol Synonym
- 3-Methyl-1,2-dihydropyrazin-2-one Synonym
- 3-Methyl-1H-pyrazin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999999 g/mol | RDKit | |
| 110.116 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=LDQRWMQHTORUIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C | CAS Common Chemistry |
| Name | 3-Methyl-2(1H)-pyrazinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| 41.43 Ų | chempirical lib | |
| LogP | 0.07831999999999989 | RDKit |
| 0.0783 | RDKit | |
| Molar Refractivity | 29.59469999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 110.048012812 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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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
