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2-[(2S)-2-Oxiranylmethyl]-1H-Isoindole-1,3(2H)-Dione
CAS: 161596-47-0 | C11H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
161596-47-0
Molecular Formula:
C11H9NO3
Molecular Mass:
203.20 g/mol
Names and Synonyms:
2-[(2S)-2-Oxiranylmethyl]-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-[(2S)-2-oxiranylmethyl]-
1H-Isoindole-1,3(2H)-dione, 2-(oxiranylmethyl)-, (S)-
1H-Isoindole-1,3(2H)-dione, 2-[(2S)-oxiranylmethyl]-
2-[(2S)-2-Oxiranylmethyl]-1H-isoindole-1,3(2H)-dione
N-((2S)-Oxiran-2-ylmethyl)phthalimide
2-[(S)-2-Oxiranylmethyl]-1H-isoindol-1,3(2H)-dione
N-(S)-Glycidylphthalimide
(S)-N-(2,3-Epoxypropan-1-yl)phthalimide
(S)-2-[(Oxiranyl)methyl]isoindole-1,3-dione
(S)-N-(2,3-Epoxypropyl)phthalimide
(S)-2-(Oxiran-2-ylmethyl)-1H-isoindole-1,3(2H)-dione
N-[(+)-Glycidyl]phthalimide
N-[(S)-(+)-Glycidyl]phthalimide
(S)-Glycidyl Phthalimide
(S)-N-Giycidylphthalimide
(S)-2-(Oxiran-2-ylmethyl)isoindoline-1,3-dione
(S)-N-Glycidylphthalimide
2-[[(2S)-Oxiran-2-yl]methyl]isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1C[C@H]1CO1
InChI:
InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2/t7-/m0/s1
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 | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999995 g/mol | RDKit | |
| 203.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CC3OC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUILGEYLVHGSEE-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | 2-[(2S)-2-Oxiranylmethyl]-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.910000000000004 Ų | RDKit |
| LogP | 0.6814 | RDKit |
| Molar Refractivity | 51.54900000000002 | RDKit |
