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2H-Pyrido[3,2-B]-1,4-Oxazin-3(4H)-One
CAS: 20348-09-8 | C7H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20348-09-8
Molecular Formula:
C7H6N2O2
Molecular Weight:
150.13699999999997 g/mol
Names and Synonyms:
2H-Pyrido[3,2-B]-1,4-Oxazin-3(4H)-One
2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one
2H-Pyrido[3,2-b][1,4]oxazin-3-one
NSC 122276
4H-Pyrido[3,2-b][1,4]oxazin-3-one
2H,3H,4H-Pyrido[3,2-b][1,4]oxazin-3-one
Identifiers:
SMILES:
OC1=Nc2ncccc2OC1
InChI:
InChI=1S/C7H6N2O2/c10-6-4-11-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.13699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.71000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0619999999999998 | RDKit |
| molecular_mass | 150.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC2=NC=CC=C2OC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O2/c10-6-4-11-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=ANHQLUBMNSSPBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190-192 °C @ Solvent: Ethyl acetate, Hexane None | Legacy Database |
| cas-name | 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.45580000000002 | RDKit |
