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Molecule
Β-Oxo-1-Pyrrolidinepropanenitrile
CAS: 14227-95-3 · C7H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14227-95-3
- Molecular Formula
- C7H10N2O
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
14227-95-3
SMILES
N#CCC(=O)N1CCCC1
InChI Key
VEUDVNNBYYRZBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2
Names and Synonyms
- Β-Oxo-1-Pyrrolidinepropanenitrile Common Name
- 1-Pyrrolidinepropanenitrile, β-oxo- Synonym
- Pyrrolidine, 1-(cyanoacetyl)- Synonym
- β-Oxo-1-pyrrolidinepropanenitrile Synonym
- Cyanoacetic acid pyrrolidide Synonym
- 1-(2-Cyanoacetyl)pyrrolidine Synonym
- 1-(Cyanoacetyl)pyrrolidine Synonym
- NSC 102766 Synonym
- 3-Oxo-3-(1-pyrrolidinyl)propanenitrile Synonym
- 3-Oxo-3-tetrahydro-1H-pyrrol-1-ylpropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 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 |
| 0.5225 | RDKit | |
| Molar Refractivity | 36.044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 138.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O.
