Back to Search
Molecule
1-Piperidineacetonitrile
CAS: 3010-03-5 · C7H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3010-03-5
- Molecular Formula
- C7H12N2
- Molecular Mass
- 124.19 g/mol
Identifiers
CAS Registry Number
3010-03-5
SMILES
N#CCN1CCCCC1
InChI Key
CLVBVRODHJFTGF-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2
Names and Synonyms
- 1-Piperidineacetonitrile Synonym
- 1-Piperidineacetonitrile Synonym
- Piperidinoacetonitrile Synonym
- N-(Cyanomethyl)piperidine Synonym
- NSC 26716 Synonym
- NSC 47261 Synonym
- NSC 62871 Synonym
- 2-(Piperidin-1-yl)acetonitrile Synonym
- 2-Piperidinoacetonitrile 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#CCN1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CLVBVRODHJFTGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 1-Piperidineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.99588 | 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 | 83 °C @ 9 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
Convert
Quick conversion
MW = 124.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2.
