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Β-Oxocyclopentanepropanenitrile
CAS: 95882-33-0 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95882-33-0
Molecular Formula:
C8H11NO
Molecular Mass:
137.18 g/mol
Names and Synonyms:
Β-Oxocyclopentanepropanenitrile
Cyclopentanepropanenitrile, β-oxo-
β-Oxocyclopentanepropanenitrile
3-Cyclopentyl-3-oxopropionitrile
3-Cyclopentyl-3-oxopropanenitrile
Identifiers:
SMILES:
N#CCC(=O)C1CCCC1
InChI:
InChI=1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2
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 | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)C1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOCJXECLIBAZSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Oxocyclopentanepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.6593799999999999 | RDKit |
| Molar Refractivity | 37.195 | RDKit |
