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2(1H)-Pyrimidinone
CAS: 557-01-7 | C4H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-01-7
Molecular Formula:
C4H4N2O
Molecular Weight:
96.089 g/mol
Names and Synonyms:
2(1H)-Pyrimidinone
Synonym
Pyrimidone
Synonym
2-Oxopyrimidine
Synonym
2-Pyrimidone
Synonym
2-Hydroxypyrimidine
Synonym
2-Pyrimidinol
Synonym
2-Pyrimidinone
Synonym
2(1H)-Pyrimidone
Synonym
1,2-Dihydropyrimidin-2-one
Synonym
NSC 618280
Synonym
1H-Pyrimidin-2-one
Synonym
Identifiers:
SMILES:
Oc1ncccn1
InChI:
InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyrimidone None | Legacy Database |
| cas-canonical-smile | O=C1N=CC=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=VTGOHKSTWXHQJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177-178 °C @ Solvent: Ethyl acetate None | Legacy Database |
| cas-name | 2(1H)-Pyrimidinone None | Legacy Database |
| wikipedia-name | Pyrimidone None | Legacy Database |
| LogP | 0.18219999999999992 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.696799999999996 | RDKit |