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3-Methylenecyclobutanecarbonitrile
CAS: 15760-35-7 | C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15760-35-7
Molecular Formula:
C6H7N
Molecular Weight:
93.129 g/mol
Names and Synonyms:
3-Methylenecyclobutanecarbonitrile
Synonym
Cyclobutanecarbonitrile, 3-methylene-
Synonym
3-Methylenecyclobutanecarbonitrile
Synonym
3-Methylene-1-cyanocyclobutane
Synonym
3-Methylenecyanocyclobutane
Synonym
3-Methylenecyclobutane-1-carbonitrile
Synonym
3-Methylidenecyclobutane-1-carbonitrile
Synonym
3-Methylidenecyclobutanecarbonitrile
Synonym
Identifiers:
SMILES:
C=C1CC(C#N)C1
InChI:
InChI=1S/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 93.13 g/mol | Legacy Database |
| cas-boiling-point | 64-65 °C @ Press: 21 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1CC(=C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZRWMAMOBIQQJSA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylenecyclobutanecarbonitrile None | Legacy Database |
| LogP | 1.47618 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 93.129 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.057849224 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.47699999999999 | RDKit |