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3-Methyl-2(1H)-Pyrazinone
CAS: 19838-07-4 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19838-07-4
Molecular Formula:
C5H6N2O
Molecular Mass:
110.12 g/mol
Names and Synonyms:
3-Methyl-2(1H)-Pyrazinone
2(1H)-Pyrazinone, 3-methyl-
Pyrazinol, 3-methyl-
3-Methyl-2(1H)-pyrazinone
2-Hydroxy-3-methylpyrazine
3-Methylpyrazin-2-ol
3-Methyl-1,2-dihydropyrazin-2-one
3-Methyl-1H-pyrazin-2-one
Identifiers:
SMILES:
Cc1ncc[nH]c1=O
InChI:
InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
Key Properties
Melting Point
150-152 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999999 g/mol | RDKit | |
| 110.048012812 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 |
| LogP | 0.07831999999999989 | RDKit |
| Molar Refractivity | 29.59469999999999 | RDKit |
Related Molecules
Other compounds with formula C5H6N2O
