Back to Search
3A,4,7,7A-Tetrahydro-4,7-Methano-1H-Isoindole-1,3(2H)-Dione
CAS: 3647-74-3 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3647-74-3
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
3A,4,7,7A-Tetrahydro-4,7-Methano-1H-Isoindole-1,3(2H)-Dione
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-
5-Norbornene-2,3-dicarboximide
3a,4,7,7a-Tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
3,6-Endomethylenetetrahydrophthalimide
3,6-Endomethylenephthalimide, 1,2,3,6-tetrahydro-
3,6-Endomethylene-4-cyclohexene-1,2-dicarboximide
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximide
cis-3,6-Endomethylene-Δ4-tetrahydrophthalimide
NSC 147237
Identifiers:
SMILES:
O=C1N=C(O)C2C3C=CC(C3)C12
InChI:
InChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2,4-7H,3H2,(H,10,11,12)
Key Properties
Melting Point
187 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2C3C=CC(C3)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h1-2,4-7H,3H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GPIUUMROPXDNRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 3a,4,7,7a-Tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.9214 | RDKit |
| Molar Refractivity | 42.78780000000001 | RDKit |
