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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 Weight:
119.16699999999997 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-Ene-2-Carbonitrile
5-Cyanonorbornene
Norbornenecarbonitrile
Bicyclo[2.2.1]-5-hepten-2-carbonitrile
2-Cyanobicyclo[2.2.1]hept-5-ene
2-Cyano-5-norbornene
5-Cyano-2-norbornene
5-Cyanobicyclo[2.2.1]hept-2-ene
5-Norbornene-2-carbonitrile
Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.17 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 80-85 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1CC2C=CC1C2 None | Legacy Database |
| cas-density | 1.0066 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BMAXQTDMWYDIJX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 13 °C None | Legacy Database |
| cas-name | Bicyclo[2.2.1]hept-5-ene-2-carbonitrile None | Legacy Database |
| LogP | 1.72218 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.16699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.456999999999994 | RDKit |
