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Molecule
4,5,6,7-Tetrahydro-1H-Isoindole-1,3(2H)-Dione
CAS: 4720-86-9 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4720-86-9
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
4720-86-9
SMILES
O=C1N=C(O)C2=C1CCCC2
InChI Key
AFJWMGOTLUUGHF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H2,(H,9,10,11)
Names and Synonyms
- 4,5,6,7-Tetrahydro-1H-Isoindole-1,3(2H)-Dione Synonym
- 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrahydro- Synonym
- 1-Cyclohexene-1,2-dicarboximide Synonym
- 4,5,6,7-Tetrahydro-1H-isoindole-1,3(2H)-dione Synonym
- 3,4,5,6-Tetrahydrophthalimide Synonym
- Tetrahydrophthalimide Synonym
- NSC 293561 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2=C1CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AFJWMGOTLUUGHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-175 °C (sublm) @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrahydro-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 1.3537000000000001 | RDKit |
| 1.3537 | RDKit | |
| Molar Refractivity | 40.56480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
