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Molecule
1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl 1,1-Dimethylethyl Carbonate
CAS: 15263-20-4 · C13H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15263-20-4
- Molecular Formula
- C13H13NO5
- Molecular Mass
- 263.25 g/mol
Identifiers
CAS Registry Number
15263-20-4
SMILES
CC(C)(C)OC(=O)ON1C(=O)c2ccccc2C1=O
InChI Key
MCWXBNWFVFOQAS-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3
Names and Synonyms
- 1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl 1,1-Dimethylethyl Carbonate Synonym
- Carbonic acid, 1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl ester Synonym
- Phthalimide, N-(carboxyoxy)-, tert-butyl ester Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[[(1,1-dimethylethoxy)carbonyl]oxy]- Synonym
- Carbonic acid, mono-tert-butyl ester, O-phthalimido deriv. Synonym
- 1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl carbonate Synonym
- N-(tert-Butoxycarbonyloxy)-phthalimide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.249 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)C=2C=CC=CC2C1=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCWXBNWFVFOQAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C (decomp) | CAS Common Chemistry |
| Name | 1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 2.1493 | RDKit |
| Molar Refractivity | 64.26100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 263.07937251600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 263.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO5.
