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2-Ethyl-1H-Isoindole-1,3(2H)-Dione
CAS: 5022-29-7 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5022-29-7
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
2-Ethyl-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-ethyl-
Phthalimide, N-ethyl-
2-Ethyl-1H-isoindole-1,3(2H)-dione
N-Ethylphthalimide
NSC 2774
2-Ethylisoindoline-1,3-dione
2-Ethyl-2,3-dihydro-1H-isoindole-1,3-dione
2-Ethylisoindole-1,3-dione
Identifiers:
SMILES:
CCN1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C10H9NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-6H,2H2,1H3
Key Properties
Boiling Point
285.5 °C
CAS Common Chemistry
Melting Point
79 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999995 g/mol | RDKit | |
| 175.063328528 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 |
| LogP | 1.3025 | RDKit |
| Molar Refractivity | 47.48300000000002 | RDKit |
