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5-Bromo-2(1H)-Pyrazinone
CAS: 374063-92-0 | C4H3BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
374063-92-0
Molecular Formula:
C4H3BrN2O
Molecular Mass:
174.99 g/mol
Names and Synonyms:
5-Bromo-2(1H)-Pyrazinone
2(1H)-Pyrazinone, 5-bromo-
5-Bromo-2(1H)-pyrazinone
5-Bromopyrazin-2-ol
5-Bromopyrazin-2(1H)-one
2-Bromo-5-hydroxypyrazine
Identifiers:
SMILES:
O=c1cnc(Br)c[nH]1
InChI:
InChI=1S/C4H3BrN2O/c5-3-1-7-4(8)2-6-3/h1-2H,(H,7,8)
Key Properties
Melting Point
115-116 °C @ Solvent: Cyclohexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 174.99 g/mol | CAS Common Chemistry |
| 174.985 g/mol | RDKit | |
| 173.942874816 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 |
| LogP | 0.5323999999999999 | RDKit |
| Molar Refractivity | 32.5577 | RDKit |
