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Molecule
2-Ethyl-1H-Isoindole-1,3(2H)-Dione
CAS: 5022-29-7 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5022-29-7
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
5022-29-7
SMILES
CCN1C(=O)c2ccccc2C1=O
InChI Key
JZDSOQSUCWVBMV-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-6H,2H2,1H3
Names and Synonyms
- 2-Ethyl-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-ethyl- Synonym
- Phthalimide, N-ethyl- Synonym
- 2-Ethyl-1H-isoindole-1,3(2H)-dione Synonym
- N-Ethylphthalimide Synonym
- NSC 2774 Synonym
- 2-Ethylisoindoline-1,3-dione Synonym
- 2-Ethyl-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-Ethylisoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999995 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| Melting Point | 79 °C | CAS Common Chemistry |
| Boiling Point | 285.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZDSOQSUCWVBMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 1.3025 | RDKit |
| Molar Refractivity | 47.48300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 175.063328528 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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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.
External Resources
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MW = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
