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Molecule
6-Bromo-1,2,4-Triazine-3,5(2H,4H)-Dione
CAS: 4956-05-2 · C3H2BrN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4956-05-2
- Molecular Formula
- C3H2BrN3O2
- Molecular Mass
- 191.97 g/mol
Identifiers
CAS Registry Number
4956-05-2
SMILES
Oc1nnc(Br)c(O)n1
InChI Key
VNTFEWXYAOATFA-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)
Names and Synonyms
- 6-Bromo-1,2,4-Triazine-3,5(2H,4H)-Dione Systematic Name
- 1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo- Synonym
- as-Triazine-3,5(2H,4H)-dione, 6-bromo- Synonym
- as-Triazine-3,5-diol, 6-bromo- Synonym
- 6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione Synonym
- 5-Bromo-6-azauracil Synonym
- 6-Bromo-3,5-dioxo-(2H,4H)-1,2,4-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.97 g/mol | CAS Common Chemistry |
| 191.972 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(Br)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VNTFEWXYAOATFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-234 °C | CAS Common Chemistry |
| Name | 6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.13000000000001 Ų | RDKit |
| 79.13 Ų | RDKit | |
| 77.54 Ų | chempirical lib | |
| LogP | 0.045299999999999785 | RDKit |
| 0.0453 | RDKit | |
| Molar Refractivity | 30.8566 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.933038404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 191.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H2BrN3O2.
