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Molecule
4-Oxo-1-Phenylcyclohexanecarbonitrile
CAS: 25115-74-6 · C13H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25115-74-6
- Molecular Formula
- C13H13NO
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
25115-74-6
SMILES
N#CC1(c2ccccc2)CCC(=O)CC1
InChI Key
GKXOABVSZWCJJK-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
Names and Synonyms
- 4-Oxo-1-Phenylcyclohexanecarbonitrile Systematic Name
- Cyclohexanecarbonitrile, 4-oxo-1-phenyl- Synonym
- 4-Oxo-1-phenylcyclohexanecarbonitrile Synonym
- 4-Cyano-4-phenylcyclohexanone Synonym
- 4-Phenyl-4-cyanocyclohexanone Synonym
- 4-Phenyl-4-cyanocyclohexan-1-one Synonym
- 4-Oxo-1-phenylcyclohexane-1-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.2529999999999 g/mol | RDKit | |
| 199.253 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C=2C=CC=CC2)CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKXOABVSZWCJJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Oxo-1-phenylcyclohexanecarbonitrile | 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 | 40.86 Ų | RDKit |
| LogP | 2.5910800000000007 | RDKit |
| 2.5911 | RDKit | |
| Molar Refractivity | 57.208000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 199.099714036 g/mol | RDKit |
| Boiling Point | 148-150 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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 = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO.
