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6-Bromo-1,2,4-Triazine-3,5(2H,4H)-Dione
CAS: 4956-05-2 | C3H2BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4956-05-2
Molecular Formula:
C3H2BrN3O2
Molecular Mass:
191.97 g/mol
Names and Synonyms:
6-Bromo-1,2,4-Triazine-3,5(2H,4H)-Dione
1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-
as-Triazine-3,5(2H,4H)-dione, 6-bromo-
as-Triazine-3,5-diol, 6-bromo-
6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione
5-Bromo-6-azauracil
6-Bromo-3,5-dioxo-(2H,4H)-1,2,4-triazine
Identifiers:
SMILES:
Oc1nnc(Br)c(O)n1
InChI:
InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)
Key Properties
Melting Point
232-234 °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 | 191.97 g/mol | CAS Common Chemistry |
| 191.972 g/mol | RDKit | |
| 190.933038404 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 |
| LogP | 0.045299999999999785 | RDKit |
| Molar Refractivity | 30.8566 | RDKit |
