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Molecule
Cyclobutanecarbonitrile
CAS: 4426-11-3 · C5H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4426-11-3
- Molecular Formula
- C5H7N
- Molecular Mass
- 81.12 g/mol
Identifiers
CAS Registry Number
4426-11-3
SMILES
N#CC1CCC1
InChI Key
GFBLFDSCAKHHGX-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2
Names and Synonyms
- Cyclobutanecarbonitrile Synonym
- Cyclobutanecarbonitrile Synonym
- Cyclobutanenitrile Synonym
- Cyanocyclobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 81.12 g/mol | CAS Common Chemistry |
| 81.11800000000001 g/mol | RDKit | |
| 81.118 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.868 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 149.6 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.3100800000000001 | RDKit |
| 1.3101 | RDKit | |
| Molar Refractivity | 22.95399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 81.057849224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 81.12 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N.
