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Molecule
5,5-Dibromo-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 511-67-1 · C4H2Br2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 511-67-1
- Molecular Formula
- C4H2Br2N2O3
- Molecular Mass
- 285.88 g/mol
Identifiers
CAS Registry Number
511-67-1
SMILES
O=C1N=C(O)C(Br)(Br)C(O)=N1
InChI Key
AMATXUCYHHHHHB-UHFFFAOYSA-N
InChI
InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
Names and Synonyms
- 5,5-Dibromo-2,4,6(1H,3H,5H)-Pyrimidinetrione Systematic Name
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibromo- Synonym
- Barbituric acid, 5,5-dibromo- Synonym
- 5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- 5,5-Dibromobarbituric acid Synonym
- Dibromin Synonym
- DBBA Synonym
- NSC 6206 Synonym
- 5,5-Dibromopyrimidine-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.88 g/mol | CAS Common Chemistry |
| 285.87899999999996 g/mol | RDKit | |
| 285.879 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 |
| 1.5191 | RDKit | |
| Molar Refractivity | 46.108599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 283.84321612400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 285.88 g/mol. Edit any field — others recompute live.
