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Molecule
Tetrahydrocyclopenta[C]Pyrrole-1,3(2H,3Ah)-Dione
CAS: 5763-44-0 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5763-44-0
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
5763-44-0
SMILES
O=C1N=C(O)C2CCCC12
InChI Key
QCWDCTDYSDJKTP-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)
Names and Synonyms
- Tetrahydrocyclopenta[C]Pyrrole-1,3(2H,3Ah)-Dione Synonym
- Cyclopenta[c]pyrrole-1,3(2H,3aH)-dione, tetrahydro- Synonym
- 1,2-Cyclopentanedicarboximide Synonym
- Tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione Synonym
- 2,4-Dioxo-3-azabicyclo[3.3.0]octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.154 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2CCCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QCWDCTDYSDJKTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.8994 | RDKit |
| 0.95 | chempirical lib | |
| Molar Refractivity | 35.9018 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 139.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
