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2-(3-Hydroxypropyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 883-44-3 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
883-44-3
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
2-(3-Hydroxypropyl)-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-(3-hydroxypropyl)-
Phthalimide, N-(3-hydroxypropyl)-
2-(3-Hydroxypropyl)-1H-isoindole-1,3(2H)-dione
N-(3-Hydroxypropyl)phthalimide
2-(3-Hydroxypropyl)isoindole-1,3-dione
3-(Phthalimido)propanol
NSC 41174
2-(3-Hydroxypropyl)isoindoline-1,3-dione
3-Phthalimido-1-propanol
3-(1,3-Dioxoisoindolin-2-yl)propanol
2-(3-Hydroxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1CCCO
InChI:
InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2
Key Properties
Melting Point
74 °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 | 205.21 g/mol | CAS Common Chemistry |
| 205.21299999999994 g/mol | RDKit | |
| 205.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSMILTTURCQDGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 2-(3-Hydroxypropyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.665 | RDKit |
| Molar Refractivity | 53.51180000000002 | RDKit |
