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Molecule
2-[(2S)-2-Oxiranylmethyl]-1H-Isoindole-1,3(2H)-Dione
CAS: 161596-47-0 · C11H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161596-47-0
- Molecular Formula
- C11H9NO3
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
161596-47-0
SMILES
O=C1c2ccccc2C(=O)N1C[C@H]1CO1
InChI Key
DUILGEYLVHGSEE-ZETCQYMHSA-N
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
Names and Synonyms
- 2-[(2S)-2-Oxiranylmethyl]-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[(2S)-2-oxiranylmethyl]- Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(oxiranylmethyl)-, (S)- Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[(2S)-oxiranylmethyl]- Synonym
- 2-[(2S)-2-Oxiranylmethyl]-1H-isoindole-1,3(2H)-dione Synonym
- N-((2S)-Oxiran-2-ylmethyl)phthalimide Synonym
- 2-[(S)-2-Oxiranylmethyl]-1H-isoindol-1,3(2H)-dione Synonym
- N-(S)-Glycidylphthalimide Synonym
- (S)-N-(2,3-Epoxypropan-1-yl)phthalimide Synonym
- (S)-2-[(Oxiranyl)methyl]isoindole-1,3-dione Synonym
- (S)-N-(2,3-Epoxypropyl)phthalimide Synonym
- (S)-2-(Oxiran-2-ylmethyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-[(+)-Glycidyl]phthalimide Synonym
- N-[(S)-(+)-Glycidyl]phthalimide Synonym
- (S)-Glycidyl Phthalimide Synonym
- (S)-N-Giycidylphthalimide Synonym
- (S)-2-(Oxiran-2-ylmethyl)isoindoline-1,3-dione Synonym
- (S)-N-Glycidylphthalimide Synonym
- 2-[[(2S)-Oxiran-2-yl]methyl]isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999995 g/mol | RDKit | |
| 203.197 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 |
| 49.91 Ų | RDKit | |
| 46.38 Ų | chempirical lib | |
| LogP | 0.6814 | RDKit |
| Molar Refractivity | 51.54900000000002 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 203.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 203.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO3.
