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Molecule
Diethyl Phthalimidomalonate
CAS: 5680-61-5 · C15H15NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5680-61-5
- Molecular Formula
- C15H15NO6
- Molecular Mass
- 305.29 g/mol
Identifiers
CAS Registry Number
5680-61-5
SMILES
CCOC(=O)C(C(=O)OCC)N1C(=O)c2ccccc2C1=O
InChI Key
SZNGBHWKVWEBKW-UHFFFAOYSA-N
InChI
InChI=1S/C15H15NO6/c1-3-21-14(19)11(15(20)22-4-2)16-12(17)9-7-5-6-8-10(9)13(16)18/h5-8,11H,3-4H2,1-2H3
Names and Synonyms
- Diethyl Phthalimidomalonate Synonym
- Propanedioic acid, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, 1,3-diethyl ester Synonym
- 2-Isoindolinemalonic acid, 1,3-dioxo-, diethyl ester Synonym
- Propanedioic acid, (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, diethyl ester Synonym
- Diethyl phthalimidomalonate Synonym
- Diethyl 2-phthalimidomalonate Synonym
- NSC 12023 Synonym
- 1,3-Diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.29 g/mol | CAS Common Chemistry |
| 305.28600000000006 g/mol | RDKit | |
| 305.286 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)N1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO6/c1-3-21-14(19)11(15(20)22-4-2)16-12(17)9-7-5-6-8-10(9)13(16)18/h5-8,11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZNGBHWKVWEBKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | Diethyl phthalimidomalonate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.98000000000002 Ų | RDKit |
| 89.98 Ų | RDKit | |
| 89.75 Ų | chempirical lib | |
| LogP | 0.7773999999999992 | RDKit |
| 0.7774 | RDKit | |
| Molar Refractivity | 73.99600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 305.0899372 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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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
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MW = 305.29 g/mol. Edit any field — others recompute live.
