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1-Pyrrolidinepropanenitrile
CAS: 26165-45-7 | C7H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26165-45-7
Molecular Formula:
C7H12N2
Molecular Weight:
124.187 g/mol
Names and Synonyms:
1-Pyrrolidinepropanenitrile
1-Pyrrolidinepropanenitrile
1-Pyrrolidinepropionitrile
β-Pyrrolidinopropionitrile
N-(β-Cyanoethyl)pyrrolidine
N-(2-Cyanoethyl)pyrrolidine
3-(1-Pyrrolidinyl)propionitrile
3-(Pyrrolidin-1-yl)propanenitrile
Identifiers:
SMILES:
N#CCCN1CCCC1
InChI:
InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.99588 | RDKit |
| molecular_mass | 124.19 g/mol | Legacy Database |
| cas-boiling-point | 110-112 °C @ Press: 28 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCN1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PDVYZQGNSCSKPG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Pyrrolidinepropanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.903999999999996 | RDKit |
