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Molecule
2-(4-Oxocyclohexyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 104618-32-8 · C14H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104618-32-8
- Molecular Formula
- C14H13NO3
- Molecular Mass
- 243.26 g/mol
Identifiers
CAS Registry Number
104618-32-8
SMILES
O=C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChI Key
PWUJQPNLEZZILN-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2
Names and Synonyms
- 2-(4-Oxocyclohexyl)-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-(4-oxocyclohexyl)- Synonym
- 2-(4-Oxocyclohexyl)isoindoline-1,3-dione Synonym
- 2-(4-Oxocyclohexyl)isoindole-1,3-dione Synonym
- 2-(4-Oxocyclohexyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-(4-Oxocyclohexyl)-1H-isoindole-1,3(2H)-dione Synonym
- 4-Phthalimidocyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.26 g/mol | CAS Common Chemistry |
| 243.26199999999997 g/mol | RDKit | |
| 243.262 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1C3CCC(=O)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWUJQPNLEZZILN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Oxocyclohexyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| 54.22 Ų | chempirical lib | |
| LogP | 1.7943 | RDKit |
| 1.77 | chempirical lib | |
| Molar Refractivity | 64.20500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 243.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 243.26 g/mol. Edit any field — others recompute live.
