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Molecule
1-(2-Quinoxalinyl)Ethanone
CAS: 25594-62-1 · C10H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25594-62-1
- Molecular Formula
- C10H8N2O
- Molecular Mass
- 172.19 g/mol
Identifiers
CAS Registry Number
25594-62-1
SMILES
CC(=O)c1cnc2ccccc2n1
InChI Key
SWGILLQQUULMJB-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O/c1-7(13)10-6-11-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Names and Synonyms
- 1-(2-Quinoxalinyl)Ethanone Synonym
- Ethanone, 1-(2-quinoxalinyl)- Synonym
- Ketone, methyl 2-quinoxalinyl Synonym
- 1-(2-Quinoxalinyl)ethanone Synonym
- 2-Acetylquinoxaline Synonym
- 1-(Quinoxalin-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.18699999999998 g/mol | RDKit | |
| 172.187 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=NC2=CC=CC=C2N=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O/c1-7(13)10-6-11-8-4-2-3-5-9(8)12-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWGILLQQUULMJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 1-(2-Quinoxalinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| 41.79 Ų | chempirical lib | |
| LogP | 1.8323999999999998 | RDKit |
| 1.8324 | RDKit | |
| Molar Refractivity | 49.54250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 172.063662876 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.
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MW = 172.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O.
