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Molecule
3-Morpholinone
CAS: 109-11-5 · C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-11-5
- Molecular Formula
- C4H7NO2
- Molecular Mass
- 101.10 g/mol
Identifiers
CAS Registry Number
109-11-5
SMILES
OC1=NCCOC1
InChI Key
VSEAAEQOQBMPQF-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
Names and Synonyms
- 3-Morpholinone Synonym
- 3-Morpholinone Synonym
- 3-Ketomorpholine Synonym
- 3-Oxomorpholine Synonym
- NSC 11688 Synonym
- 3-Morpholone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.10 g/mol | CAS Common Chemistry |
| 101.105 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VSEAAEQOQBMPQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 3-Morpholinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | -0.026899999999999924 | RDKit |
| -0.0269 | RDKit | |
| Molar Refractivity | 25.749799999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 101.047678464 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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Quick conversion
MW = 101.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2.
