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2,4,5,6(1H,3H)-Pyrimidinetetrone, Hydrate (1:1)
CAS: 2244-11-3 | C4H4N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2244-11-3
Molecular Formula:
C4H4N2O5
Molecular Mass:
160.08 g/mol
Names and Synonyms:
2,4,5,6(1H,3H)-Pyrimidinetetrone, Hydrate (1:1)
2,4,5,6(1H,3H)-Pyrimidinetetrone, hydrate (1:1)
2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate
Identifiers:
SMILES:
O.O=C1N=C(O)C(=O)C(O)=N1
InChI:
InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9;/h(H2,5,6,8,9,10);1H2
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 | 160.08 g/mol | CAS Common Chemistry |
| 160.085 g/mol | RDKit | |
| 160.012021228 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(=O)C(=O)N1.O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9;/h(H2,5,6,8,9,10);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DSXMTJRUNLATRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5,6(1H,3H)-Pyrimidinetetrone, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.82 Ų | RDKit |
| LogP | -1.2226000000000001 | RDKit |
| Molar Refractivity | 34.1444 | RDKit |
