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1-Pyrrolidinecarbonitrile
CAS: 1530-88-7 | C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1530-88-7
Molecular Formula:
C5H8N2
Molecular Weight:
96.13300000000001 g/mol
Names and Synonyms:
1-Pyrrolidinecarbonitrile
1-Pyrrolidinecarbonitrile
Tetramethylenecyanamide
1-Cyanopyrrolidine
N-Cyanopyrrolidine
Pyrrolidinocarbonitrile
1-Pyrrolidinylcyanamide
NSC 44225
1-Pyrrolidinecyanamide
Identifiers:
SMILES:
N#CN1CCCC1
InChI:
InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.13300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 27.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.56328 | RDKit |
| molecular_mass | 96.13 g/mol | Legacy Database |
| cas-boiling-point | 107-110 °C @ Press: 17 Torr None | Legacy Database |
| cas-canonical-smile | N#CN1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QJRYYOWARFCJQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Pyrrolidinecarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.419999999999987 | RDKit |
