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Molecule
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
Identifiers
CAS Registry Number
883-44-3
SMILES
O=C1c2ccccc2C(=O)N1CCCO
InChI Key
BSMILTTURCQDGJ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(3-Hydroxypropyl)-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(3-hydroxypropyl)- Synonym
- Phthalimide, N-(3-hydroxypropyl)- Synonym
- 2-(3-Hydroxypropyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-(3-Hydroxypropyl)phthalimide Synonym
- 2-(3-Hydroxypropyl)isoindole-1,3-dione Synonym
- 3-(Phthalimido)propanol Synonym
- NSC 41174 Synonym
- 2-(3-Hydroxypropyl)isoindoline-1,3-dione Synonym
- 3-Phthalimido-1-propanol Synonym
- 3-(1,3-Dioxoisoindolin-2-yl)propanol Synonym
- 2-(3-Hydroxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.21299999999994 g/mol | RDKit | |
| 205.213 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 |
| 57.38 Ų | chempirical lib | |
| LogP | 0.665 | RDKit |
| Molar Refractivity | 53.51180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 205.073893212 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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20
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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 = 205.21 g/mol. Edit any field — others recompute live.
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