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Molecule
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 Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
29134-29-0
SMILES
N#CCN1CCCC1
InChI Key
NPRYXVXVLCYBNS-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2
Names and Synonyms
- 1-Pyrrolidineacetonitrile Synonym
- 1-Pyrrolidineacetonitrile Synonym
- N-Pyrrolidinoacetonitrile Synonym
- Pyrrolidinoacetonitrile Synonym
- 1-Cyanomethylpyrrolidine Synonym
- Pyrrolidin-1-ylacetonitrile Synonym
- NSC 26714 Synonym
- N-Cyanomethylpyrrolidine Synonym
- 2-Pyrrolidin-1-ylacetonitrile Synonym
- 2-(Pyrrolidin-1-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NPRYXVXVLCYBNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.60578 | RDKit |
| 0.6058 | RDKit | |
| Molar Refractivity | 31.286999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 110.08439831999999 g/mol | RDKit |
| Boiling Point | 86 °C @ 22 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 = 110.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2.
