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2-Piperidinone
CAS: 675-20-7 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
675-20-7
Molecular Formula:
C5H9NO
Molecular Weight:
99.13300000000001 g/mol
Names and Synonyms:
2-Piperidinone
2-Piperidinone
2-Piperidone
δ-Valerolactam
α-Piperidone
Pentanoic acid, 5-amino-, lactam
Valerolactim
5-Pentanolactam
NSC 18894
NSC 2305
2-Oxopiperidine
5-Aminopentanoic acid lactam
Identifiers:
SMILES:
OC1=NCCCC1
InChI:
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Piperidinone None | Legacy Database |
| cas-boiling-point | 256 °C None | Legacy Database |
| cas-canonical-smile | O=C1NCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=XUWHAWMETYGRKB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 39.5 °C None | Legacy Database |
| cas-name | 2-Piperidone None | Legacy Database |
| wikipedia-name | 2-Piperidinone None | Legacy Database |
| LogP | 1.1268 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.13300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.78179999999999 | RDKit |
