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Molecule
5-Bromo-2(1H)-Pyrazinone
CAS: 374063-92-0 · C4H3BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374063-92-0
- Molecular Formula
- C4H3BrN2O
- Molecular Mass
- 174.99 g/mol
Identifiers
CAS Registry Number
374063-92-0
SMILES
O=c1cnc(Br)c[nH]1
InChI Key
ITTXBHQAWOFJAI-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrN2O/c5-3-1-7-4(8)2-6-3/h1-2H,(H,7,8)
Names and Synonyms
- 5-Bromo-2(1H)-Pyrazinone Systematic Name
- 2(1H)-Pyrazinone, 5-bromo- Synonym
- 5-Bromo-2(1H)-pyrazinone Synonym
- 5-Bromopyrazin-2-ol Synonym
- 5-Bromopyrazin-2(1H)-one Synonym
- 2-Bromo-5-hydroxypyrazine 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=C1C=NC(Br)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2O/c5-3-1-7-4(8)2-6-3/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ITTXBHQAWOFJAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 5-Bromo-2(1H)-pyrazinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| 41.43 Ų | chempirical lib | |
| LogP | 0.5323999999999999 | RDKit |
| 0.5324 | RDKit | |
| Molar Refractivity | 32.5577 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
