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Molecule
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
Identifiers
CAS Registry Number
95882-33-0
SMILES
N#CCC(=O)C1CCCC1
InChI Key
FOCJXECLIBAZSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2
Names and Synonyms
- Β-Oxocyclopentanepropanenitrile Common Name
- Cyclopentanepropanenitrile, β-oxo- Synonym
- β-Oxocyclopentanepropanenitrile Synonym
- 3-Cyclopentyl-3-oxopropionitrile Synonym
- 3-Cyclopentyl-3-oxopropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 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 |
| 1.6594 | RDKit | |
| 1.62 | chempirical lib | |
| Molar Refractivity | 37.195 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
