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Tetrahydrocyclopenta[C]Pyrrole-1,3(2H,3Ah)-Dione
CAS: 5763-44-0 | C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5763-44-0
Molecular Formula:
C7H9NO2
Molecular Weight:
139.154 g/mol
Names and Synonyms:
Tetrahydrocyclopenta[C]Pyrrole-1,3(2H,3Ah)-Dione
Cyclopenta[c]pyrrole-1,3(2H,3aH)-dione, tetrahydro-
1,2-Cyclopentanedicarboximide
Tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione
2,4-Dioxo-3-azabicyclo[3.3.0]octane
Identifiers:
SMILES:
O=C1N=C(O)C2CCCC12
InChI:
InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8994 | RDKit |
| molecular_mass | 139.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C2CCCC12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=QCWDCTDYSDJKTP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90 °C None | Legacy Database |
| cas-name | Tetrahydrocyclopenta[c]pyrrole-1,3(2H,3aH)-dione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.9018 | RDKit |
