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2-(2-Propyn-1-Yloxy)-1H-Isoindole-1,3(2H)-Dione
CAS: 4616-63-1 | C11H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4616-63-1
Molecular Formula:
C11H7NO3
Molecular Mass:
201.18 g/mol
Names and Synonyms:
2-(2-Propyn-1-Yloxy)-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-(2-propyn-1-yloxy)-
Phthalimide, N-(2-propynyloxy)-
1H-Isoindole-1,3(2H)-dione, 2-(2-propynyloxy)-
2-(2-Propyn-1-yloxy)-1H-isoindole-1,3(2H)-dione
N-(Propargyloxy)phthalimide
NSC 80674
2-(Prop-2-ynyloxy)-isoindole-1,3-dione
2-(Prop-2-yn-1-yloxy)isoindoline-1,3-dione
2-(Prop-2-yn-1-yloxy)-2,3-dihydro-1H-isoindole-1,3-dione
2-Prop-2-ynoxyisoindole-1,3-dione
Identifiers:
SMILES:
C#CCON1C(=O)c2ccccc2C1=O
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
Key Properties
Melting Point
149-150 °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 | 201.18 g/mol | CAS Common Chemistry |
| 201.18099999999998 g/mol | RDKit | |
| 201.042593084 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 |
| LogP | 0.8474000000000002 | RDKit |
| Molar Refractivity | 51.72700000000002 | RDKit |
