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Molecule
6-Amino-5-Bromoquinoxaline
CAS: 50358-63-9 · C8H6BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50358-63-9
- Molecular Formula
- C8H6BrN3
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
50358-63-9
SMILES
Nc1ccc2nccnc2c1Br
InChI Key
IRAOSCSPAYZRJE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN3/c9-7-5(10)1-2-6-8(7)12-4-3-11-6/h1-4H,10H2
Names and Synonyms
- 6-Amino-5-Bromoquinoxaline Synonym
- 6-Quinoxalinamine, 5-bromo- Synonym
- 5-Bromo-6-quinoxalinamine Synonym
- 6-Amino-5-bromoquinoxaline Synonym
- 5-Bromo-6-aminoquinoxaline Synonym
- 5-Bromoquinoxalin-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.061 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(N)=CC=C2N=CC=NC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN3/c9-7-5(10)1-2-6-8(7)12-4-3-11-6/h1-4H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IRAOSCSPAYZRJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-5-bromoquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| 50.74 Ų | chempirical lib | |
| LogP | 1.9745 | RDKit |
| Molar Refractivity | 51.650400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.974509292 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
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MW = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN3.
