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2-Amino-1-Cyclopentene-1-Carbonitrile
CAS: 2941-23-3 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2941-23-3
Molecular Formula:
C6H8N2
Molecular Weight:
108.144 g/mol
Names and Synonyms:
2-Amino-1-Cyclopentene-1-Carbonitrile
1-Cyclopentene-1-carbonitrile, 2-amino-
2-Amino-1-cyclopentene-1-carbonitrile
1-Amino-2-cyano-1,2-cyclopentene
1-Amino-2-cyanocyclopentene
2-Cyanocyclopenten-1-ylamine
1-Amino-2-cyano-1-cyclopentene
2-Amino-1-cyano-1-cyclopentene
NSC 146852
2-Aminocyclopent-1-enecarbonitrile
Identifiers:
SMILES:
N#CC1=C(N)CCC1
InChI:
InChI=1S/C6H8N2/c7-4-5-2-1-3-6(5)8/h1-3,8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 108.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=C(N)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2/c7-4-5-2-1-3-6(5)8/h1-3,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NSMYBPIHVACKQG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 147-148 °C None | Legacy Database |
| cas-name | 2-Amino-1-cyclopentene-1-carbonitrile None | Legacy Database |
| LogP | 0.90668 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 49.81 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.677399999999995 | RDKit |
