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Molecule
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 Mass
- 95.15 g/mol
Identifiers
CAS Registry Number
4254-02-8
SMILES
N#CC1CCCC1
InChI Key
SVPZJHKVRMRREG-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2
Names and Synonyms
- Cyclopentanecarbonitrile Synonym
- Cyclopentanecarbonitrile Synonym
- Cyclopentanenitrile Synonym
- Cyclopentyl cyanide Synonym
- Cyclopentyl nitrile Synonym
- Cyanocyclopentane Synonym
- 1-Cyanocyclopentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.15 g/mol | CAS Common Chemistry |
| 95.14500000000001 g/mol | RDKit | |
| 95.145 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.916 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 168-170 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SVPZJHKVRMRREG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | Cyclopentanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.70018 | RDKit |
| 1.7002 | RDKit | |
| Molar Refractivity | 27.570999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 95.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 95.15 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N.
