Back to Search
Pyrimidone
CAS: 557-01-7 | C4H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-01-7
Molecular Formula:
C4H4N2O
Molecular Mass:
96.09 g/mol
Names and Synonyms:
Pyrimidone
2(1H)-Pyrimidinone
2-Oxopyrimidine
2-Pyrimidone
2-Hydroxypyrimidine
2-Pyrimidinol
2-Pyrimidinone
2(1H)-Pyrimidone
1,2-Dihydropyrimidin-2-one
NSC 618280
1H-Pyrimidin-2-one
Identifiers:
SMILES:
Oc1ncccn1
InChI:
InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Key Properties
Melting Point
177-178 °C @ Solvent: Ethyl acetate
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 |
| 96.089 g/mol | RDKit | |
| 96.032362748 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrimidone | CAS Common Chemistry |
| Canonical SMILES | O=C1N=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=VTGOHKSTWXHQJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2(1H)-Pyrimidinone | CAS Common Chemistry |
| Pyrimidone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 0.18219999999999992 | RDKit |
| Molar Refractivity | 23.696799999999996 | RDKit |
