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N-Isopropylphthalimide
CAS: 304-17-6 | C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
304-17-6
Molecular Formula:
C11H11NO2
Molecular Mass:
189.21 g/mol
Names and Synonyms:
N-Isopropylphthalimide
1H-Isoindole-1,3(2H)-dione, 2-(1-methylethyl)-
Phthalimide, N-isopropyl-
2-(1-Methylethyl)-1H-isoindole-1,3(2H)-dione
N-Isopropylphthalimide
NSC 406141
2-Isopropylisoindoline-1,3-dione
2-(Propan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
CC(C)N1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C11H11NO2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3
Key Properties
Melting Point
86 °C @ Solvent: Acetic acid
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 | 189.21 g/mol | CAS Common Chemistry |
| 189.21399999999997 g/mol | RDKit | |
| 189.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPLDXHDOGVIETL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | N-Isopropylphthalimide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.691 | RDKit |
| Molar Refractivity | 52.078000000000024 | RDKit |
