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Molecule
1-Cyclopentene-1-Acetonitrile
CAS: 22734-04-9 · C7H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22734-04-9
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
22734-04-9
SMILES
N#CCC1=CCCC1
InChI Key
LEWVRAMNXUWSFL-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2
Names and Synonyms
- 1-Cyclopentene-1-Acetonitrile Systematic Name
- 1-Cyclopentene-1-acetonitrile Synonym
- (1-Cyclopenten-1-yl)acetonitrile Synonym
- 1-Cyclopentenylacetonitrile Synonym
- 1-(Cyanomethyl)cyclopentene Synonym
- 2-(Cyclopent-1-en-1-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999999 g/mol | RDKit | |
| 107.156 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93949 g/cm3 @ 20.5 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCC1=CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LEWVRAMNXUWSFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclopentene-1-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.01038 | RDKit |
| 2.0104 | RDKit | |
| Molar Refractivity | 32.16399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 107.073499288 g/mol | RDKit |
| Boiling Point | 99 °C @ 33 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 107.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
