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Barbituric Acid
CAS: 67-52-7 | C4H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-52-7
Molecular Formula:
C4H4N2O3
Molecular Weight:
128.08699999999996 g/mol
Names and Synonyms:
Barbituric Acid
2,4,6(1H,3H,5H)-Pyrimidinetrione
Barbituric acid
2,4,6-Trioxohexahydropyrimidine
Malonylurea
2,4,6-Pyrimidinetriol
Urea, N,N′-(1,3-dioxo-1,3-propanediyl)-
2,4,6-Trihydroxypyrimidine
Pyrimidinetrione
6-Hydroxyuracil
2,4,6-Pyrimidinetrione
Hexahydropyrimidine-2,4,6-trione
1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione
NSC 7889
1,3-Diazinane-2,4,6-trione
2-Hydroxypyrimidine-4,6(1H,5H)-dione
Identifiers:
SMILES:
O=C1N=C(O)CC(O)=N1
InChI:
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.08699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 82.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.42310000000000003 | RDKit |
| molecular_mass | 128.09 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Barbituric_acid None | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)CC(=O)N1 None | Legacy Database |
| cas-density | 1.17 g/cm3 @ Temp: 236 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 248 °C None | Legacy Database |
| cas-name | Barbituric acid None | Legacy Database |
| wikipedia-name | Barbituric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.140599999999996 | RDKit |
