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1-Pyrrolidineacetonitrile
CAS: 29134-29-0 | C6H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29134-29-0
Molecular Formula:
C6H10N2
Molecular Weight:
110.16 g/mol
Names and Synonyms:
1-Pyrrolidineacetonitrile
1-Pyrrolidineacetonitrile
N-Pyrrolidinoacetonitrile
Pyrrolidinoacetonitrile
1-Cyanomethylpyrrolidine
Pyrrolidin-1-ylacetonitrile
NSC 26714
N-Cyanomethylpyrrolidine
2-Pyrrolidin-1-ylacetonitrile
2-(Pyrrolidin-1-yl)acetonitrile
Identifiers:
SMILES:
N#CCN1CCCC1
InChI:
InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2
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 | 110.16 g/mol | Legacy Database |
| cas-boiling-point | 86 °C @ Press: 22 Torr None | Legacy Database |
| cas-canonical-smile | N#CCN1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NPRYXVXVLCYBNS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Pyrrolidineacetonitrile None | Legacy Database |
| LogP | 0.60578 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.16 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.08439831999999 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 | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.286999999999985 | RDKit |
