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Molecule
1-Pyrrolidinebutanenitrile
CAS: 35543-25-0 · C8H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35543-25-0
- Molecular Formula
- C8H14N2
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
35543-25-0
SMILES
N#CCCCN1CCCC1
InChI Key
OSDDDHPYSNZBPF-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2
Names and Synonyms
- 1-Pyrrolidinebutanenitrile Systematic Name
- 1-Pyrrolidinebutanenitrile Synonym
- 1-Pyrrolidinebutyronitrile Synonym
- 4-Pyrrolidinobutyronitrile Synonym
- 4-(1-Pyrrolidinyl)butyronitrile Synonym
- 4-(Pyrrolidin-1-yl)butanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.214 g/mol | RDKit | |
| Canonical SMILES | N#CCCCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OSDDDHPYSNZBPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinebutanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 1.3859800000000002 | RDKit |
| 1.386 | RDKit | |
| Molar Refractivity | 40.52100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 138.115698448 g/mol | RDKit |
| Boiling Point | 115 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2.
