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Molecule
6-Bromo-2(1H)-Quinoxalinone
CAS: 55687-34-8 · C8H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55687-34-8
- Molecular Formula
- C8H5BrN2O
- Molecular Mass
- 225.05 g/mol
Identifiers
CAS Registry Number
55687-34-8
SMILES
O=c1cnc2cc(Br)ccc2[nH]1
InChI Key
BDBWPIXISLYKEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)
Names and Synonyms
- 6-Bromo-2(1H)-Quinoxalinone Synonym
- 2(1H)-Quinoxalinone, 6-bromo- Synonym
- 6-Bromo-2(1H)-quinoxalinone Synonym
- 6-Bromo-2-quinoxalinol Synonym
- 6-Bromoquinoxalin-2(1H)-one Synonym
- 6-Bromo-2-hydroxyquinoxaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.05 g/mol | CAS Common Chemistry |
| 225.04500000000002 g/mol | RDKit | |
| 225.045 g/mol | RDKit | |
| Canonical SMILES | O=C1C=NC=2C=C(Br)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BDBWPIXISLYKEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298-300 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 6-Bromo-2(1H)-quinoxalinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| 41.43 Ų | chempirical lib | |
| LogP | 1.6856 | RDKit |
| Molar Refractivity | 50.06370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.95852488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 225.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrN2O.
