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Molecule
4-(4-Oxocyclohexyl)Benzamide
CAS: 73204-06-5 · C13H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73204-06-5
- Molecular Formula
- C13H15NO2
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
73204-06-5
SMILES
NC(=O)c1ccc(C2CCC(=O)CC2)cc1
InChI Key
QWCRAYDIXLUPOT-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO2/c14-13(16)11-3-1-9(2-4-11)10-5-7-12(15)8-6-10/h1-4,10H,5-8H2,(H2,14,16)
Names and Synonyms
- 4-(4-Oxocyclohexyl)Benzamide Synonym
- Benzamide, 4-(4-oxocyclohexyl)- Synonym
- 4-(4-Oxocyclohexyl)benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26799999999994 g/mol | RDKit | |
| 217.268 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1)C2CCC(=O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO2/c14-13(16)11-3-1-9(2-4-11)10-5-7-12(15)8-6-10/h1-4,10H,5-8H2,(H2,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QWCRAYDIXLUPOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Oxocyclohexyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 2.0122 | RDKit |
| 2.21 | chempirical lib | |
| Molar Refractivity | 61.17590000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 217.11027872 g/mol | RDKit |
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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0 ppm
| 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 = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO2.
