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Molecule
2,2-Dimethyl-2H-Pyrido[3,2-B]-1,4-Oxazin-3(4H)-One
CAS: 20348-21-4 · C9H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20348-21-4
- Molecular Formula
- C9H10N2O2
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
20348-21-4
SMILES
CC1(C)Oc2cccnc2N=C1O
InChI Key
DMLNXUUGRSBBBR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O2/c1-9(2)8(12)11-7-6(13-9)4-3-5-10-7/h3-5H,1-2H3,(H,10,11,12)
Names and Synonyms
- 2,2-Dimethyl-2H-Pyrido[3,2-B]-1,4-Oxazin-3(4H)-One Synonym
- 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one Synonym
- 2,2-Dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.191 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=NC=CC=C2OC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O2/c1-9(2)8(12)11-7-6(13-9)4-3-5-10-7/h3-5H,1-2H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DMLNXUUGRSBBBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.71000000000001 Ų | RDKit |
| 54.71 Ų | RDKit | |
| 54.18 Ų | chempirical lib | |
| LogP | 1.8405999999999998 | RDKit |
| 1.8406 | RDKit | |
| Molar Refractivity | 48.66780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 178.07422756 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
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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O2.
