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1-(2-Quinoxalinyl)Ethanone
CAS: 25594-62-1 | C10H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25594-62-1
Molecular Formula:
C10H8N2O
Molecular Mass:
172.19 g/mol
Names and Synonyms:
1-(2-Quinoxalinyl)Ethanone
Ethanone, 1-(2-quinoxalinyl)-
Ketone, methyl 2-quinoxalinyl
1-(2-Quinoxalinyl)ethanone
2-Acetylquinoxaline
1-(Quinoxalin-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cnc2ccccc2n1
InChI:
InChI=1S/C10H8N2O/c1-7(13)10-6-11-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Key Properties
Melting Point
77 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.18699999999998 g/mol | RDKit | |
| 172.063662876 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 |
| LogP | 1.8323999999999998 | RDKit |
| Molar Refractivity | 49.54250000000002 | RDKit |
