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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 Weight:
81.11800000000001 g/mol
Names and Synonyms:
Cyclobutanecarbonitrile
Synonym
Cyclobutanecarbonitrile
Synonym
Cyclobutanenitrile
Synonym
Cyanocyclobutane
Synonym
Identifiers:
SMILES:
N#CC1CCC1
InChI:
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 81.12 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 149.6 °C None | Legacy Database |
| cas-canonical-smile | N#CC1CCC1 None | Legacy Database |
| cas-density | 0.868 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclobutanecarbonitrile None | Legacy Database |
| LogP | 1.3100800000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 81.11800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 81.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.95399999999999 | RDKit |