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Molecule
1-Cyclohexene-1-Carbonitrile
CAS: 1855-63-6 · C7H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1855-63-6
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
1855-63-6
SMILES
N#CC1=CCCCC1
InChI Key
GTMWGXABXQTZRJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2
Names and Synonyms
- 1-Cyclohexene-1-Carbonitrile Systematic Name
- 1-Cyclohexene-1-carbonitrile Synonym
- 1-Cyanocyclohexene Synonym
- 1-Cyclohexenyl cyanide Synonym
- 1-Cyano-1-cyclohexene Synonym
- NSC 177484 Synonym
- 1-Cyclohexenecarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.156 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.94725 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC1=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTMWGXABXQTZRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclohexene-1-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.01038 | RDKit |
| 2.0104 | RDKit | |
| Molar Refractivity | 32.16399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 107.073499288 g/mol | RDKit |
| Boiling Point | 77-87 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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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.
External Resources
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MW = 107.16 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
