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Oxazolo[4,5-B]Pyridin-2(3H)-One
CAS: 60832-72-6 | C6H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60832-72-6
Molecular Formula:
C6H4N2O2
Molecular Weight:
136.10999999999999 g/mol
Names and Synonyms:
Oxazolo[4,5-B]Pyridin-2(3H)-One
2H,3H-[1,3]Oxazolo[4,5-b]pyridin-2-one
[1,3]Oxazolo[4,5-b]pyridin-2-ol
2,3-Dihydro-pyrido[2,3-d][1,3]oxazol-2-one
3H-Oxazolo[4,5-b]pyridin-2-one
[1,3]Oxazolo[4,5-b]pyridin-2(3H)-one
Oxazolo[4,5-b]pyridin-2(3H)-one
Identifiers:
SMILES:
Oc1nc2ncccc2o1
InChI:
InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC2=CC=CN=C2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=OVLXOTUWFLHWQT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 211-212 °C None | Legacy Database |
| cas-name | Oxazolo[4,5-b]pyridin-2(3H)-one None | Legacy Database |
| LogP | 0.9283999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.150000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.46880000000001 | RDKit |
