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2(1H)-Quinoxalinone
CAS: 1196-57-2 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1196-57-2
Molecular Formula:
C8H6N2O
Molecular Mass:
146.15 g/mol
Names and Synonyms:
2(1H)-Quinoxalinone
2(1H)-Quinoxalinone
2-Quinoxalinol
2-Hydroxyquinoxaline
3-Quinoxalinone
2-Quinoxalinone
2-Quinoxalone
1,2-Dihydroquinoxalin-2-one
NSC 13154
Quinoxaline-2-ol
Identifiers:
SMILES:
O=c1cnc2ccccc2[nH]1
InChI:
InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
Key Properties
Melting Point
265 °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 | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.048012812 g/mol | RDKit | |
| Canonical SMILES | O=C1C=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FFRYUAVNPBUEIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | 2(1H)-Quinoxalinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| LogP | 0.9230999999999998 | RDKit |
| Molar Refractivity | 42.36370000000001 | RDKit |
