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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 Weight:
153.18099999999998 g/mol
Names and Synonyms:
Rel-(3Ar,7As)-Hexahydro-1H-Isoindole-1,3(2H)-Dione
cis-Perhydrophthalimide
cis-Hexahydrophthalimide
cis-Hexahydro-1H-isoindole-1,3(2H)-dione
cis-1,2-Cyclohexanedicarboximide
rel-(3aR,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dione
1H-Isoindole-1,3(2H)-dione, hexahydro-, cis-
1,2-Cyclohexanedicarboximide, cis-
1H-Isoindole-1,3(2H)-dione, hexahydro-, (3aR,7aS)-rel-
Identifiers:
SMILES:
O=C1N=C(O)[C@H]2CCCC[C@@H]12
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+
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C2CCCCC12 | Legacy Database | |
| cas-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+ | Legacy Database | |
| cas-inchi-key | InChIKey=WLDMPODMCFGWAA-OLQVQODUNA-N | Legacy Database | |
| cas-melting-point | 132 °C | Legacy Database | |
| cas-name | rel-(3aR,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dione | Legacy Database | |
| LogP | 1.2895 | RDKit | |
| Molecular | Molecular Weight | 153.18099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 49.66 Ų | RDKit |
| Molar | Molar Refractivity | 40.51880000000001 | RDKit |
