Back to Search
Molecule
4-Piperidone Hydrochloride
CAS: 41979-39-9 · C5H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41979-39-9
- Molecular Formula
- C5H10ClNO
- Molecular Mass
- 135.59 g/mol
Identifiers
CAS Registry Number
41979-39-9
SMILES
Cl.O=C1CCNCC1
InChI Key
GJQNVZVOTKFLIU-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H
Names and Synonyms
- 4-Piperidone Hydrochloride Systematic Name
- 4-Piperidinone, hydrochloride (1:1) Synonym
- 4-Piperidinone, hydrochloride Synonym
- 4-Piperidone hydrochloride Synonym
- 4-Oxopiperidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.59 g/mol | CAS Common Chemistry |
| 135.594 g/mol | RDKit | |
| 135.591 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO.ClH/c7-5-1-3-6-4-2-5;/h6H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GJQNVZVOTKFLIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145.5-147 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | 4-Piperidone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.36069999999999985 | RDKit |
| 0.3607 | RDKit | |
| Molar Refractivity | 34.3587 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 135.04509162 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
Convert
Quick conversion
MW = 135.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10ClNO.
