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1-Benzoyl-4-Piperidone
CAS: 24686-78-0 | C12H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24686-78-0
Molecular Formula:
C12H13NO2
Molecular Mass:
203.24 g/mol
Names and Synonyms:
1-Benzoyl-4-Piperidone
4-Piperidinone, 1-benzoyl-
4-Piperidone, 1-benzoyl-
1-Benzoyl-4-piperidinone
N-Benzoyl-4-piperidone
1-Benzoyl-4-piperidone
1-Benzoyl-4-oxopiperidine
NSC 97564
Identifiers:
SMILES:
O=C1CCN(C(=O)c2ccccc2)CC1
InChI:
InChI=1S/C12H13NO2/c14-11-6-8-13(9-7-11)12(15)10-4-2-1-3-5-10/h1-5H,6-9H2
Key Properties
Boiling Point
158-160 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
49-52 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.24099999999999 g/mol | RDKit | |
| 203.094628656 g/mol | RDKit | |
| Boiling Point | 158-160 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2CCC(=O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2/c14-11-6-8-13(9-7-11)12(15)10-4-2-1-3-5-10/h1-5H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NZAXGZYPZGEVBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-52 °C | CAS Common Chemistry |
| Name | 1-Benzoyl-4-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 1.4917 | RDKit |
| Molar Refractivity | 56.586500000000036 | RDKit |
