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5,5-Dibromo-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 511-67-1 | C4H2Br2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
511-67-1
Molecular Formula:
C4H2Br2N2O3
Molecular Mass:
285.88 g/mol
Names and Synonyms:
5,5-Dibromo-2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibromo-
Barbituric acid, 5,5-dibromo-
5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione
5,5-Dibromobarbituric acid
Dibromin
DBBA
NSC 6206
5,5-Dibromopyrimidine-2,4,6-trione
Identifiers:
SMILES:
O=C1N=C(O)C(Br)(Br)C(O)=N1
InChI:
InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
Key Properties
Melting Point
234 °C
CAS Common Chemistry
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 | 285.88 g/mol | CAS Common Chemistry |
| 285.87899999999996 g/mol | RDKit | |
| 283.84321612400004 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(Br)(Br)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AMATXUCYHHHHHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.5191000000000001 | RDKit |
| Molar Refractivity | 46.108599999999996 | RDKit |
