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2-(Phenylmethyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 2142-01-0 | C15H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2142-01-0
Molecular Formula:
C15H11NO2
Molecular Mass:
237.26 g/mol
Names and Synonyms:
2-(Phenylmethyl)-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-(phenylmethyl)-
Phthalimide, N-benzyl-
2-(Phenylmethyl)-1H-isoindole-1,3(2H)-dione
N-Benzylphthalimide
2-(Phenylmethyl)isoindole-1,3(2H)-dione
2-(Phenylmethyl)-1,3-isoindolinedione
NSC 2771
2-Benzylisoindole-1,3-dione
2-Benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole
2-Benzylisoindoline-1,3-dione
2-Benzyl-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1Cc1ccccc1
InChI:
InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
Key Properties
Melting Point
116 °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 | 237.26 g/mol | CAS Common Chemistry |
| 237.25799999999998 g/mol | RDKit | |
| 237.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WITXFYCLPDFRNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 2-(Phenylmethyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.482800000000001 | RDKit |
| Molar Refractivity | 67.08800000000002 | RDKit |
