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Molecule
3-Methylenecyclobutanecarbonitrile
CAS: 15760-35-7 · C6H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15760-35-7
- Molecular Formula
- C6H7N
- Molecular Mass
- 93.13 g/mol
Identifiers
CAS Registry Number
15760-35-7
SMILES
C=C1CC(C#N)C1
InChI Key
ZRWMAMOBIQQJSA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.13 g/mol | CAS Common Chemistry |
| 93.129 g/mol | RDKit | |
| Canonical SMILES | N#CC1CC(=C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRWMAMOBIQQJSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylenecyclobutanecarbonitrile | 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 | 1.47618 | RDKit |
| 1.4762 | RDKit | |
| Molar Refractivity | 27.47699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 93.057849224 g/mol | RDKit |
| Boiling Point | 64-65 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 93.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N.
