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4-(Cyanoacetyl)Morpholine
CAS: 15029-32-0 | C7H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15029-32-0
Molecular Formula:
C7H10N2O2
Molecular Mass:
154.17 g/mol
Names and Synonyms:
4-(Cyanoacetyl)Morpholine
4-Morpholinepropanenitrile, β-oxo-
Morpholine, 4-(cyanoacetyl)-
4-Morpholinepropionitrile, β-oxo-
β-Oxo-4-morpholinepropanenitrile
4-(Cyanoacetyl)morpholine
N-(Cyanoacetyl)morpholine
(Morpholinocarbonyl)acetonitrile
Cyanoacetic acid morpholide
NSC 22791
3-(4-Morpholinyl)-3-oxopropanenitrile
(Morpholin-4-ylcarbonyl)acetonitrile
3-Morpholin-4-yl-3-oxopropionitrile
3-Morpholino-3-oxopropanenitrile
Identifiers:
SMILES:
N#CCC(=O)N1CCOCC1
InChI:
InChI=1S/C7H10N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
Key Properties
Melting Point
87 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
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 | 154.17 g/mol | CAS Common Chemistry |
| 154.16899999999998 g/mol | RDKit | |
| 154.07422756 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)N1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUZPMUJGZZSMCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-(Cyanoacetyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.33 Ų | RDKit |
| LogP | -0.24112 | RDKit |
| Molar Refractivity | 37.629000000000005 | RDKit |
