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Molecule
N-Isopropylphthalimide
CAS: 304-17-6 · C11H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 304-17-6
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
304-17-6
SMILES
CC(C)N1C(=O)c2ccccc2C1=O
InChI Key
VPLDXHDOGVIETL-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3
Names and Synonyms
- N-Isopropylphthalimide Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(1-methylethyl)- Synonym
- Phthalimide, N-isopropyl- Synonym
- 2-(1-Methylethyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-Isopropylphthalimide Synonym
- NSC 406141 Synonym
- 2-Isopropylisoindoline-1,3-dione Synonym
- 2-(Propan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21399999999997 g/mol | RDKit | |
| 189.214 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.691 | RDKit |
| Molar Refractivity | 52.078000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 189.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 189.21 g/mol. Edit any field — others recompute live.
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