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Molecule
Hexahydro-1H-Isoindole-1,3(2H)-Dione
CAS: 1444-94-6 · C8H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1444-94-6
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
1444-94-6
SMILES
O=C1N=C(O)C2CCCCC12
InChI Key
WLDMPODMCFGWAA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)
Names and Synonyms
- Hexahydro-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, hexahydro- Synonym
- 1,2-Cyclohexanedicarboximide Synonym
- Hexahydro-1H-isoindole-1,3(2H)-dione Synonym
- Hexahydrophthalimide Synonym
- NSC 18823 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=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WLDMPODMCFGWAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 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 |
| Boiling Point | 105 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2.
