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Molecule
1-Benzoyl-4-Piperidone
CAS: 24686-78-0 · C12H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24686-78-0
- Molecular Formula
- C12H13NO2
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
24686-78-0
SMILES
O=C1CCN(C(=O)c2ccccc2)CC1
InChI Key
NZAXGZYPZGEVBD-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Benzoyl-4-Piperidone Synonym
- 4-Piperidinone, 1-benzoyl- Synonym
- 4-Piperidone, 1-benzoyl- Synonym
- 1-Benzoyl-4-piperidinone Synonym
- N-Benzoyl-4-piperidone Synonym
- 1-Benzoyl-4-piperidone Synonym
- 1-Benzoyl-4-oxopiperidine Synonym
- NSC 97564 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.24099999999999 g/mol | RDKit | |
| 203.241 g/mol | RDKit | |
| 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.4917 | RDKit |
| Molar Refractivity | 56.586500000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 203.094628656 g/mol | RDKit |
| Boiling Point | 158-160 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO2.
