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Β-Oxo-1-Pyrrolidinepropanenitrile
CAS: 14227-95-3 | C7H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14227-95-3
Molecular Formula:
C7H10N2O
Molecular Mass:
138.17 g/mol
Names and Synonyms:
Β-Oxo-1-Pyrrolidinepropanenitrile
1-Pyrrolidinepropanenitrile, β-oxo-
Pyrrolidine, 1-(cyanoacetyl)-
β-Oxo-1-pyrrolidinepropanenitrile
Cyanoacetic acid pyrrolidide
1-(2-Cyanoacetyl)pyrrolidine
1-(Cyanoacetyl)pyrrolidine
NSC 102766
3-Oxo-3-(1-pyrrolidinyl)propanenitrile
3-Oxo-3-tetrahydro-1H-pyrrol-1-ylpropanenitrile
Identifiers:
SMILES:
N#CCC(=O)N1CCCC1
InChI:
InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2
Key Properties
Melting Point
74-75 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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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 |
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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 | 138.17 g/mol | CAS Common Chemistry |
| 138.07931294 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)N1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEUDVNNBYYRZBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | β-Oxo-1-pyrrolidinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 0.5224799999999999 | RDKit |
| Molar Refractivity | 36.044 | RDKit |
