Back to Search
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 Weight:
138.17 g/mol
Names and Synonyms:
Β-Oxo-1-Pyrrolidinepropanenitrile
3-Oxo-3-tetrahydro-1H-pyrrol-1-ylpropanenitrile
3-Oxo-3-(1-pyrrolidinyl)propanenitrile
NSC 102766
1-(Cyanoacetyl)pyrrolidine
1-(2-Cyanoacetyl)pyrrolidine
Cyanoacetic acid pyrrolidide
β-Oxo-1-pyrrolidinepropanenitrile
Pyrrolidine, 1-(cyanoacetyl)-
1-Pyrrolidinepropanenitrile, β-oxo-
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
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 | 138.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.1 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5224799999999999 | RDKit |
| molecular_mass | 138.17 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC(=O)N1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VEUDVNNBYYRZBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74-75 °C @ Solvent: Ethyl acetate None | Legacy Database |
| cas-name | β-Oxo-1-pyrrolidinepropanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.044 | RDKit |
