Back to Search
Molecule
8-[(2R)-2-Oxiranyl]-6-(Phenylmethoxy)-2H-1,4-Benzoxazin-3(4H)-One
CAS: 869478-12-6 · C17H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 869478-12-6
- Molecular Formula
- C17H15NO4
- Molecular Mass
- 297.31 g/mol
Identifiers
CAS Registry Number
869478-12-6
SMILES
OC1=Nc2cc(OCc3ccccc3)cc([C@@H]3CO3)c2OC1
InChI Key
QKZJSZZMIRDNNQ-HNNXBMFYSA-N
InChI
InChI=1S/C17H15NO4/c19-16-10-22-17-13(15-9-21-15)6-12(7-14(17)18-16)20-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,18,19)/t15-/m0/s1
Names and Synonyms
- 8-[(2R)-2-Oxiranyl]-6-(Phenylmethoxy)-2H-1,4-Benzoxazin-3(4H)-One Systematic Name
- 2H-1,4-Benzoxazin-3(4H)-one, 8-[(2R)-2-oxiranyl]-6-(phenylmethoxy)- Synonym
- 2H-1,4-Benzoxazin-3(4H)-one, 8-(2R)-oxiranyl-6-(phenylmethoxy)- Synonym
- 8-[(2R)-2-Oxiranyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one Synonym
- (R)-6-Benzyloxy-8-(oxiran-2-yl)-4H-benzo[1,4]oxazin-3-one Synonym
- 8-(2R)-Oxiranyl-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one Synonym
- (R)-6-Benzyloxy-8-(oxiran-2-yl)-4H-benzo[1,4]oxazin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.31 g/mol | CAS Common Chemistry |
| 297.31000000000006 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(OCC=3C=CC=CC3)=CC(=C2OC1)C4OC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H15NO4/c19-16-10-22-17-13(15-9-21-15)6-12(7-14(17)18-16)20-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,18,19)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QKZJSZZMIRDNNQ-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | 8-[(2R)-2-Oxiranyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.58000000000001 Ų | RDKit |
| 63.58 Ų | RDKit | |
| 60.28 Ų | chempirical lib | |
| LogP | 3.317300000000002 | RDKit |
| 3.3173 | RDKit | |
| Molar Refractivity | 81.12780000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 297.10010796 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 = 297.31 g/mol. Edit any field — others recompute live.
