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Molecule
4-Piperidinone
CAS: 41661-47-6 · C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41661-47-6
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
41661-47-6
SMILES
O=C1CCNCC1
InChI Key
VRJHQPZVIGNGMX-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2
Names and Synonyms
- 4-Piperidinone Systematic Name
- 4-Piperidinone Synonym
- 4-Piperidone Synonym
- γ-Piperidinone Synonym
- γ-Piperidone Synonym
- 4-Oxopiperidine Synonym
- Piperidine-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.133 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Piperidinone | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2 | CAS Common Chemistry |
| Canonical SMILES | O=C1CCNCC1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRJHQPZVIGNGMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Piperidinone | 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 | 29.1 Ų | RDKit |
| LogP | -0.061100000000000154 | RDKit |
| -0.0611 | RDKit | |
| Molar Refractivity | 27.11069999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 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 = 99.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
