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Molecule
4-[Trans-4-(1E)-1-Propen-1-Ylcyclohexyl]Benzonitrile
CAS: 96184-40-6 · C16H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96184-40-6
- Molecular Formula
- C16H19N
- Molecular Mass
- 225.34 g/mol
Identifiers
CAS Registry Number
96184-40-6
SMILES
C/C=C/[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI Key
WFVBLRKVRNUULX-AXEKWBSNNA-N
InChI
InChI=1/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+/t13-,15-
Names and Synonyms
- 4-[Trans-4-(1E)-1-Propen-1-Ylcyclohexyl]Benzonitrile Systematic Name
- Benzonitrile, 4-[trans-4-(1E)-1-propen-1-ylcyclohexyl]- Synonym
- Benzonitrile, 4-[4-(1-propenyl)cyclohexyl]-, [1α,4β(E)]- Synonym
- Benzonitrile, 4-[trans-4-(1E)-1-propenylcyclohexyl]- Synonym
- 4-[trans-4-(1E)-1-Propen-1-ylcyclohexyl]benzonitrile Synonym
- 4-[trans-4-(trans-1-Propenyl)cyclohexyl]-1-cyanobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.34 g/mol | CAS Common Chemistry |
| 225.33499999999998 g/mol | RDKit | |
| 225.335 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(C=CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+/t13-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=WFVBLRKVRNUULX-AXEKWBSNNA-N | CAS Common Chemistry |
| Name | 4-[trans-4-(1E)-1-Propen-1-ylcyclohexyl]benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.408180000000003 | RDKit |
| 4.4082 | RDKit | |
| Molar Refractivity | 70.67000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 225.151749608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 225.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H19N.
