Back to Search
Molecule
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
Identifiers
CAS Registry Number
1196-57-2
SMILES
O=c1cnc2ccccc2[nH]1
InChI Key
FFRYUAVNPBUEIC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
Names and Synonyms
- 2(1H)-Quinoxalinone Systematic Name
- 2(1H)-Quinoxalinone Synonym
- 2-Quinoxalinol Synonym
- 2-Hydroxyquinoxaline Synonym
- 3-Quinoxalinone Synonym
- 2-Quinoxalinone Synonym
- 2-Quinoxalone Synonym
- 1,2-Dihydroquinoxalin-2-one Synonym
- NSC 13154 Synonym
- Quinoxaline-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.149 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 |
| 41.43 Ų | chempirical lib | |
| LogP | 0.9230999999999998 | RDKit |
| 0.9231 | RDKit | |
| Molar Refractivity | 42.36370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.048012812 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
Convert
Quick conversion
MW = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
