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Bicyclo[2.2.1]Hept-5-Ene-2-Carbonitrile
CAS: 95-11-4 | C8H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-11-4
Molecular Formula:
C8H9N
Molecular Mass:
119.17 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-Ene-2-Carbonitrile
Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
5-Norbornene-2-carbonitrile
5-Cyanobicyclo[2.2.1]hept-2-ene
5-Cyano-2-norbornene
2-Cyano-5-norbornene
2-Cyanobicyclo[2.2.1]hept-5-ene
Bicyclo[2.2.1]-5-hepten-2-carbonitrile
Norbornenecarbonitrile
5-Cyanonorbornene
Identifiers:
SMILES:
N#CC1CC2C=CC1C2
InChI:
InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
Key Properties
Boiling Point
80-85 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
13 °C
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.17 g/mol | CAS Common Chemistry |
| 119.16699999999997 g/mol | RDKit | |
| 119.073499288 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0066 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 80-85 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1CC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BMAXQTDMWYDIJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13 °C | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-ene-2-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.72218 | RDKit |
| Molar Refractivity | 34.456999999999994 | RDKit |
