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Molecule
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
Identifiers
CAS Registry Number
3647-74-3
SMILES
O=C1N=C(O)C2C3C=CC(C3)C12
InChI Key
GPIUUMROPXDNRH-UHFFFAOYSA-N
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)
Names and Synonyms
- 3A,4,7,7A-Tetrahydro-4,7-Methano-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro- Synonym
- 5-Norbornene-2,3-dicarboximide Synonym
- 3a,4,7,7a-Tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
- 3,6-Endomethylenetetrahydrophthalimide Synonym
- 3,6-Endomethylenephthalimide, 1,2,3,6-tetrahydro- Synonym
- 3,6-Endomethylene-4-cyclohexene-1,2-dicarboximide Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximide Synonym
- cis-3,6-Endomethylene-Δ4-tetrahydrophthalimide Synonym
- NSC 147237 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.176 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
