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Molecule
1-Pyrrolidinepropanenitrile
CAS: 26165-45-7 · C7H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26165-45-7
- Molecular Formula
- C7H12N2
- Molecular Mass
- 124.19 g/mol
Identifiers
CAS Registry Number
26165-45-7
SMILES
N#CCCN1CCCC1
InChI Key
PDVYZQGNSCSKPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2
Names and Synonyms
- 1-Pyrrolidinepropanenitrile Synonym
- 1-Pyrrolidinepropanenitrile Synonym
- 1-Pyrrolidinepropionitrile Synonym
- β-Pyrrolidinopropionitrile Synonym
- N-(β-Cyanoethyl)pyrrolidine Synonym
- N-(2-Cyanoethyl)pyrrolidine Synonym
- 3-(1-Pyrrolidinyl)propionitrile Synonym
- 3-(Pyrrolidin-1-yl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.19 g/mol | CAS Common Chemistry |
| 124.187 g/mol | RDKit | |
| Canonical SMILES | N#CCCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PDVYZQGNSCSKPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.99588 | RDKit |
| 0.9959 | RDKit | |
| Molar Refractivity | 35.903999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 124.10004838399999 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 28 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 124.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2.
