Back to Search
Molecule
N-Carbethoxyphthalimide
CAS: 22509-74-6 · C11H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22509-74-6
- Molecular Formula
- C11H9NO4
- Molecular Mass
- 219.20 g/mol
Identifiers
CAS Registry Number
22509-74-6
SMILES
CCOC(=O)N1C(=O)c2ccccc2C1=O
InChI Key
VRHAQNTWKSVEEC-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3
Names and Synonyms
- N-Carbethoxyphthalimide Common Name
- 2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester Synonym
- 2-Isoindolinecarboxylic acid, 1,3-dioxo-, ethyl ester Synonym
- Ethyl N-phthaloylcarbamate Synonym
- N-Carbethoxyphthalimide Synonym
- N-(Ethoxycarbonyl)phthalimide Synonym
- N-Carboethoxyphthalimide Synonym
- Nefkens' reagent Synonym
- 2-(Carbethoxy)phthalimide Synonym
- Reagents, Nefkens' Synonym
- Carbethoxyphthalimide Synonym
- NSC 76576 Synonym
- Ethyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylate Synonym
- ethyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylate Synonym
- Ethyl 1,3-dioxo-1,3-dihydroisoindole-2-carboxylate Synonym
- 1,3-Dioxo-1,3-dihydroisoindole-2-carboxylic acid ethyl ester Synonym
- Ethyl 1,3-dioxoisoindoline-2-carboxylate Synonym
- Ethyl 1,3-dioxo-2,3-dihydro-1H-isoindole-2-carboxylate Synonym
- 1,3-Dioxoisoindoline-2-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.20 g/mol | CAS Common Chemistry |
| 219.196 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)N1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VRHAQNTWKSVEEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-92 °C | CAS Common Chemistry |
| Name | N-Carbethoxyphthalimide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| 63.45 Ų | chempirical lib | |
| LogP | 1.4391 | RDKit |
| Molar Refractivity | 53.96400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 219.053157768 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 = 219.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO4.
