Back to Search
Molecule
5-Bromouracil
CAS: 51-20-7 · C4H3BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51-20-7
- Molecular Formula
- C4H3BrN2O2
- Molecular Mass
- 190.98 g/mol
Identifiers
CAS Registry Number
51-20-7
SMILES
Oc1ncc(Br)c(O)n1
InChI Key
LQLQRFGHAALLLE-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Names and Synonyms
- 5-Bromouracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-bromo- Synonym
- Uracil, 5-bromo- Synonym
- 5-Bromo-2,4(1H,3H)-pyrimidinedione Synonym
- Bromouracil Synonym
- 5-Bromouracil Synonym
- 5-Bromo-2,4-dihydroxypyrimidine Synonym
- 5-Bromo-2,4-pyrimidinedione Synonym
- NSC 19940 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.98 g/mol | CAS Common Chemistry |
| 190.984 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Bromouracil | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=C(Br)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LQLQRFGHAALLLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310 °C | CAS Common Chemistry |
| Name | 5-Bromouracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.6502999999999999 | RDKit |
| 0.6503 | RDKit | |
| Molar Refractivity | 33.0616 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.937789436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 190.98 g/mol. Edit any field — others recompute live.
