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Molecule
Cyclopropyl Cyanide
CAS: 5500-21-0 · C4H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5500-21-0
- Molecular Formula
- C4H5N
- Molecular Mass
- 67.09 g/mol
Identifiers
CAS Registry Number
5500-21-0
SMILES
N#CC1CC1
InChI Key
AUQDITHEDVOTCU-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
Names and Synonyms
- Cyclopropyl Cyanide Common Name
- Cyclopropanecarbonitrile Synonym
- Cyclopropanenitrile Synonym
- Cyclopropylnitrile Synonym
- Cyanocyclopropane Synonym
- Cyclopropyl cyanide Synonym
- Cyclopropylcarbonitrile Synonym
- NSC 60191 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 67.09 g/mol | CAS Common Chemistry |
| 67.09100000000001 g/mol | RDKit | |
| 67.091 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.89401 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopropyl_cyanide | CAS Common Chemistry |
| Boiling Point | 135.1 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.91998 | RDKit |
| 0.92 | RDKit | |
| Molar Refractivity | 18.336999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 67.04219916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 67.09 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N.
