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Molecule
Rel-(3Ar,7As)-Hexahydro-1H-Isoindole-1,3(2H)-Dione
CAS: 7506-66-3 · C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7506-66-3
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
7506-66-3
SMILES
O=C1N=C(O)[C@H]2CCCC[C@@H]12
InChI Key
WLDMPODMCFGWAA-OLQVQODUNA-N
InChI
InChI=1/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+
Names and Synonyms
- Rel-(3Ar,7As)-Hexahydro-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, hexahydro-, (3aR,7aS)-rel- Synonym
- 1,2-Cyclohexanedicarboximide, cis- Synonym
- 1H-Isoindole-1,3(2H)-dione, hexahydro-, cis- Synonym
- rel-(3aR,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dione Synonym
- cis-1,2-Cyclohexanedicarboximide Synonym
- cis-Hexahydro-1H-isoindole-1,3(2H)-dione Synonym
- cis-Hexahydrophthalimide Synonym
- cis-Perhydrophthalimide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2CCCCC12 | CAS Common Chemistry |
| InChI | InChI=1/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=WLDMPODMCFGWAA-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | rel-(3aR,7aS)-Hexahydro-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 | 1.2895 | RDKit |
| 1.34 | chempirical lib | |
| Molar Refractivity | 40.51880000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 153.078978592 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.
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MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2.
