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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 Weight:
154.16899999999998 g/mol
Names and Synonyms:
4-(Cyanoacetyl)Morpholine
3-Morpholino-3-oxopropanenitrile
3-Morpholin-4-yl-3-oxopropionitrile
(Morpholin-4-ylcarbonyl)acetonitrile
3-(4-Morpholinyl)-3-oxopropanenitrile
NSC 22791
Cyanoacetic acid morpholide
(Morpholinocarbonyl)acetonitrile
N-(Cyanoacetyl)morpholine
4-(Cyanoacetyl)morpholine
β-Oxo-4-morpholinepropanenitrile
4-Morpholinepropionitrile, β-oxo-
Morpholine, 4-(cyanoacetyl)-
4-Morpholinepropanenitrile, β-oxo-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.16899999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.07422756 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 53.33 Ų | RDKit |
| Physical Properties | LogP | -0.24112 | RDKit |
| molecular_mass | 154.17 g/mol | Legacy Database | |
| cas-canonical-smile | N#CCC(=O)N1CCOCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H10N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=AUZPMUJGZZSMCP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 87 °C @ Solvent: Ethyl acetate | Legacy Database | |
| cas-name | 4-(Cyanoacetyl)morpholine | Legacy Database | |
| Molar | Molar Refractivity | 37.629000000000005 | RDKit |
