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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 Weight:
107.15599999999999 g/mol
Names and Synonyms:
3-Cyclohexene-1-Carbonitrile
3-Cyclohexenecarbonitrile
Cyclohex-3-enenitrile
4-Cyano-1-cyclohexene
1-Cyano-3-cyclohexene
4-Cyanocyclohexene
3-Cyclohexenyl cyanide
(±)-3-Cyclohexene-1-carbonitrile
3-Cyclohexene-1-carbonitrile
NSC 7407
Identifiers:
SMILES:
N#CC1CC=CCC1
InChI:
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 107.15599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.86628 | RDKit |
| molecular_mass | 107.16 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 83 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1CC=CCC1 None | Legacy Database |
| cas-density | 0.9555 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GYBNBQFUPDFFQX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Cyclohexene-1-carbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.09399999999999 | RDKit |
