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Cyclopentanecarbonitrile
CAS: 4254-02-8 | C6H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4254-02-8
Molecular Formula:
C6H9N
Molecular Weight:
95.14500000000001 g/mol
Names and Synonyms:
Cyclopentanecarbonitrile
Synonym
Cyclopentanecarbonitrile
Synonym
Cyclopentanenitrile
Synonym
Cyclopentyl cyanide
Synonym
Cyclopentyl nitrile
Synonym
Cyanocyclopentane
Synonym
1-Cyanocyclopentane
Synonym
Identifiers:
SMILES:
N#CC1CCCC1
InChI:
InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2
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 |
|---|
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 | 95.14500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 1.70018 | RDKit |
| molecular_mass | 95.15 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 168-170 °C None | Legacy Database |
| cas-canonical-smile | N#CC1CCCC1 None | Legacy Database |
| cas-density | 0.916 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SVPZJHKVRMRREG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76 °C None | Legacy Database |
| cas-name | Cyclopentanecarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.570999999999987 | RDKit |