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4-(4-Oxocyclohexyl)Benzamide
CAS: 73204-06-5 | C13H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73204-06-5
Molecular Formula:
C13H15NO2
Molecular Mass:
217.27 g/mol
Names and Synonyms:
4-(4-Oxocyclohexyl)Benzamide
Benzamide, 4-(4-oxocyclohexyl)-
4-(4-Oxocyclohexyl)benzamide
Identifiers:
SMILES:
NC(=O)c1ccc(C2CCC(=O)CC2)cc1
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)
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 | 217.27 g/mol | CAS Common Chemistry |
| 217.26799999999994 g/mol | RDKit | |
| 217.11027872 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 |
| LogP | 2.0122 | RDKit |
| Molar Refractivity | 61.17590000000003 | RDKit |
