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Molecule
5-Bromo-2(1H)-Pyrimidinone
CAS: 38353-06-9 · C4H3BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38353-06-9
- Molecular Formula
- C4H3BrN2O
- Molecular Mass
- 174.99 g/mol
Identifiers
CAS Registry Number
38353-06-9
SMILES
Oc1ncc(Br)cn1
InChI Key
VTUDATOSQGYWML-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Names and Synonyms
- 5-Bromo-2(1H)-Pyrimidinone Synonym
- 2(1H)-Pyrimidinone, 5-bromo- Synonym
- 2-Pyrimidinol, 5-bromo- Synonym
- 5-Bromo-2(1H)-pyrimidinone Synonym
- 5-Bromo-2-hydroxypyrimidine Synonym
- 5-Bromo-2-pyrimidinone Synonym
- 2-Oxo-5-bromopyrimidine Synonym
- NSC 528730 Synonym
- 2-Hydroxy-5-bromopyrimidine Synonym
- 5-Bromo-1H-pyrimidin-2-one Synonym
- 5-Bromopyrimidin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.99 g/mol | CAS Common Chemistry |
| 174.985 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC(Br)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VTUDATOSQGYWML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-243 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Bromo-2(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.9446999999999999 | RDKit |
| 0.9447 | RDKit | |
| Molar Refractivity | 31.396799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.942874816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 174.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3BrN2O.
