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Molecule
2-(2-Propyn-1-Yloxy)-1H-Isoindole-1,3(2H)-Dione
CAS: 4616-63-1 · C11H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4616-63-1
- Molecular Formula
- C11H7NO3
- Molecular Mass
- 201.18 g/mol
Identifiers
CAS Registry Number
4616-63-1
SMILES
C#CCON1C(=O)c2ccccc2C1=O
InChI Key
HBGZBVPXPDNXOV-UHFFFAOYSA-N
InChI
InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2
Names and Synonyms
- 2-(2-Propyn-1-Yloxy)-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-(2-propyn-1-yloxy)- Synonym
- Phthalimide, N-(2-propynyloxy)- Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(2-propynyloxy)- Synonym
- 2-(2-Propyn-1-yloxy)-1H-isoindole-1,3(2H)-dione Synonym
- N-(Propargyloxy)phthalimide Synonym
- NSC 80674 Synonym
- 2-(Prop-2-ynyloxy)-isoindole-1,3-dione Synonym
- 2-(Prop-2-yn-1-yloxy)isoindoline-1,3-dione Synonym
- 2-(Prop-2-yn-1-yloxy)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-Prop-2-ynoxyisoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.18 g/mol | CAS Common Chemistry |
| 201.18099999999998 g/mol | RDKit | |
| 201.181 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1OCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HBGZBVPXPDNXOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 2-(2-Propyn-1-yloxy)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 0.8474000000000002 | RDKit |
| 0.8474 | RDKit | |
| Molar Refractivity | 51.72700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 201.042593084 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 201.18 g/mol. Edit any field — others recompute live.
