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Molecule
2-Amino-1-Cyclopentene-1-Carbonitrile
CAS: 2941-23-3 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2941-23-3
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
2941-23-3
SMILES
N#CC1=C(N)CCC1
InChI Key
NSMYBPIHVACKQG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c7-4-5-2-1-3-6(5)8/h1-3,8H2
Names and Synonyms
- 2-Amino-1-Cyclopentene-1-Carbonitrile Synonym
- 1-Cyclopentene-1-carbonitrile, 2-amino- Synonym
- 2-Amino-1-cyclopentene-1-carbonitrile Synonym
- 1-Amino-2-cyano-1,2-cyclopentene Synonym
- 1-Amino-2-cyanocyclopentene Synonym
- 2-Cyanocyclopenten-1-ylamine Synonym
- 1-Amino-2-cyano-1-cyclopentene Synonym
- 2-Amino-1-cyano-1-cyclopentene Synonym
- NSC 146852 Synonym
- 2-Aminocyclopent-1-enecarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(N)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-4-5-2-1-3-6(5)8/h1-3,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSMYBPIHVACKQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-1-cyclopentene-1-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 0.90668 | RDKit |
| 0.9067 | RDKit | |
| Molar Refractivity | 30.677399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 108.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
