Back to Search
2(1H)-Pyrazinone
CAS: 6270-63-9 | C4H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6270-63-9
Molecular Formula:
C4H4N2O
Molecular Mass:
96.09 g/mol
Names and Synonyms:
2(1H)-Pyrazinone
2(1H)-Pyrazinone
Pyrazinol
2-Hydroxypyrazine
2-Oxo-1H-pyrazine
NSC 36081
1H-Pyrazin-2-one
Pyrazin-2-ol
Pyrazin-2(1H)-one
Identifiers:
SMILES:
O=c1cncc[nH]1
InChI:
InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)
Key Properties
Melting Point
187-188 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.08899999999998 g/mol | RDKit | |
| 96.032362748 g/mol | RDKit | |
| Canonical SMILES | O=C1C=NC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=HUTNOYOBQPAKIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | 2(1H)-Pyrazinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.23010000000000014 | RDKit |
| Molar Refractivity | 24.857699999999994 | RDKit |
