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Molecule
4-(Cyanoacetyl)Morpholine
CAS: 15029-32-0 · C7H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15029-32-0
- Molecular Formula
- C7H10N2O2
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
15029-32-0
SMILES
N#CCC(=O)N1CCOCC1
InChI Key
AUZPMUJGZZSMCP-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
Names and Synonyms
- 4-(Cyanoacetyl)Morpholine Systematic Name
- 4-Morpholinepropanenitrile, β-oxo- Synonym
- Morpholine, 4-(cyanoacetyl)- Synonym
- 4-Morpholinepropionitrile, β-oxo- Synonym
- β-Oxo-4-morpholinepropanenitrile Synonym
- 4-(Cyanoacetyl)morpholine Synonym
- N-(Cyanoacetyl)morpholine Synonym
- (Morpholinocarbonyl)acetonitrile Synonym
- Cyanoacetic acid morpholide Synonym
- NSC 22791 Synonym
- 3-(4-Morpholinyl)-3-oxopropanenitrile Synonym
- (Morpholin-4-ylcarbonyl)acetonitrile Synonym
- 3-Morpholin-4-yl-3-oxopropionitrile Synonym
- 3-Morpholino-3-oxopropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.16899999999998 g/mol | RDKit | |
| 154.169 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 |
| -0.2411 | RDKit | |
| Molar Refractivity | 37.629000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 154.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.17 g/mol. Edit any field — others recompute live.
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