Back to Search
Molecule
3-Cyclohexene-1-Carbonitrile
CAS: 100-45-8 · C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-45-8
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
100-45-8
SMILES
N#CC1CC=CCC1
InChI Key
GYBNBQFUPDFFQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
Names and Synonyms
- 3-Cyclohexene-1-Carbonitrile Systematic Name
- 3-Cyclohexene-1-carbonitrile Synonym
- 3-Cyclohexenyl cyanide Synonym
- 4-Cyanocyclohexene Synonym
- 3-Cyclohexenecarbonitrile Synonym
- 1-Cyano-3-cyclohexene Synonym
- 4-Cyano-1-cyclohexene Synonym
- Cyclohex-3-enenitrile Synonym
- (±)-3-Cyclohexene-1-carbonitrile Synonym
- NSC 7407 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999999 g/mol | RDKit | |
| 107.156 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9555 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC1CC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GYBNBQFUPDFFQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 1.86628 | RDKit |
| 1.8663 | RDKit | |
| Molar Refractivity | 32.09399999999999 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 | 83 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 107.16 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
