Molecule
2-(Phenylmethyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 2142-01-0 · C15H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2142-01-0
- Molecular Formula
- C15H11NO2
- Molecular Mass
- 237.26 g/mol
Identifiers
CAS Registry Number
2142-01-0
SMILES
O=C1c2ccccc2C(=O)N1Cc1ccccc1
InChI Key
WITXFYCLPDFRNM-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(Phenylmethyl)-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(phenylmethyl)- Synonym
- Phthalimide, N-benzyl- Synonym
- 2-(Phenylmethyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-Benzylphthalimide Synonym
- 2-(Phenylmethyl)isoindole-1,3(2H)-dione Synonym
- 2-(Phenylmethyl)-1,3-isoindolinedione Synonym
- NSC 2771 Synonym
- 2-Benzylisoindole-1,3-dione Synonym
- 2-Benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole Synonym
- 2-Benzylisoindoline-1,3-dione Synonym
- 2-Benzyl-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.26 g/mol | CAS Common Chemistry |
| 237.25799999999998 g/mol | RDKit | |
| 237.258 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 2.482800000000001 | RDKit |
| 2.4828 | RDKit | |
| Molar Refractivity | 67.08800000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 237.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 237.26 g/mol. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C15H11NO2.
