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Molecule
5-Hydroxy-2,4(1H,3H)-Pyrimidinedione
CAS: 20636-41-3 · C4H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20636-41-3
- Molecular Formula
- C4H4N2O3
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
20636-41-3
SMILES
Oc1ncc(O)c(O)n1
InChI Key
OFJNVANOCZHTMW-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
Names and Synonyms
- 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-hydroxy- Synonym
- 5-Hydroxy-2,4(1H,3H)-pyrimidinedione Synonym
- NSC 90431 Synonym
- 2,4,5-Trihydroxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.087 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(O)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OFJNVANOCZHTMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Hydroxy-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.47000000000001 Ų | RDKit |
| 86.47 Ų | RDKit | |
| 85.41 Ų | chempirical lib | |
| LogP | -0.4066000000000002 | RDKit |
| -0.4066 | RDKit | |
| Molar Refractivity | 27.026399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 128.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O3.
