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Molecule
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
Identifiers
CAS Registry Number
95-11-4
SMILES
N#CC1CC2C=CC1C2
InChI Key
BMAXQTDMWYDIJX-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
Names and Synonyms
- Bicyclo[2.2.1]Hept-5-Ene-2-Carbonitrile Common Name
- Bicyclo[2.2.1]hept-5-ene-2-carbonitrile Synonym
- 5-Norbornene-2-carbonitrile Synonym
- 5-Cyanobicyclo[2.2.1]hept-2-ene Synonym
- 5-Cyano-2-norbornene Synonym
- 2-Cyano-5-norbornene Synonym
- 2-Cyanobicyclo[2.2.1]hept-5-ene Synonym
- Bicyclo[2.2.1]-5-hepten-2-carbonitrile Synonym
- Norbornenecarbonitrile Synonym
- 5-Cyanonorbornene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.17 g/mol | CAS Common Chemistry |
| 119.16699999999997 g/mol | RDKit | |
| 119.167 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0066 g/cm3 @ 25 °C | 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 |
| 1.7222 | RDKit | |
| 1.61 | chempirical lib | |
| Molar Refractivity | 34.456999999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 119.073499288 g/mol | RDKit |
| Boiling Point | 80-85 °C @ 11 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
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140
120
100
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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 = 119.17 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N.
