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1H-[1,2,4]Oxadiazolo[4,3-A]Quinoxalin-1-One
CAS: 41443-28-1 | C9H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41443-28-1
Molecular Formula:
C9H5N3O2
Molecular Mass:
187.16 g/mol
Names and Synonyms:
1H-[1,2,4]Oxadiazolo[4,3-A]Quinoxalin-1-One
1H-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one
ODQ
[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one
Identifiers:
SMILES:
O=c1onc2cnc3ccccc3n12
InChI:
InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H
Key Properties
Melting Point
163-164 °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 | 187.16 g/mol | CAS Common Chemistry |
| 187.15800000000002 g/mol | RDKit | |
| 187.0381764 g/mol | RDKit | |
| Canonical SMILES | O=C1ON=C2C=NC=3C=CC=CC3N12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=LZMHWZHOZLVYDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | 1H-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.400000000000006 Ų | RDKit |
| LogP | 0.8356999999999999 | RDKit |
| Molar Refractivity | 49.02900000000001 | RDKit |
