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Molecule
2,4,6-Trioxohexahydropyrimidine
CAS: 67-52-7 · C4H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67-52-7
- Molecular Formula
- C4H4N2O3
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
67-52-7
SMILES
O=C1N=C(O)CC(O)=N1
InChI Key
HNYOPLTXPVRDBG-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Names and Synonyms
- 2,4,6-Trioxohexahydropyrimidine Synonym
- Barbituric Acid Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione Synonym
- Barbituric acid Synonym
- Malonylurea Synonym
- 2,4,6-Pyrimidinetriol Synonym
- Urea, N,N′-(1,3-dioxo-1,3-propanediyl)- Synonym
- 2,4,6-Trihydroxypyrimidine Synonym
- Pyrimidinetrione Synonym
- 6-Hydroxyuracil Synonym
- 2,4,6-Pyrimidinetrione Synonym
- Hexahydropyrimidine-2,4,6-trione Synonym
- 1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione Synonym
- NSC 7889 Synonym
- 1,3-Diazinane-2,4,6-trione Synonym
- 2-Hydroxypyrimidine-4,6(1H,5H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.08699999999996 g/mol | RDKit | |
| 128.087 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 @ 236 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barbituric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)CC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | Barbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 0.42310000000000003 | RDKit |
| 0.4231 | RDKit | |
| Molar Refractivity | 30.140599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 128.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O3.
