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2-Cyano-N,N-Diethylacetamide
CAS: 26391-06-0 | C7H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26391-06-0
Molecular Formula:
C7H12N2O
Molecular Mass:
140.19 g/mol
Names and Synonyms:
2-Cyano-N,N-Diethylacetamide
Acetamide, 2-cyano-N,N-diethyl-
2-Cyano-N,N-diethylacetamide
N,N-Diethylcyanoacetamide
N,N-Diethyl-2-cyanoacetamide
Identifiers:
SMILES:
CCN(CC)C(=O)CC#N
InChI:
InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3
Key Properties
Boiling Point
105-114 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
121 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.19 g/mol | CAS Common Chemistry |
| 140.18599999999998 g/mol | RDKit | |
| 140.094963004 g/mol | RDKit | |
| Boiling Point | 105-114 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RYSHIRFTLKZVIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 2-Cyano-N,N-diethylacetamide | 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 | 44.1 Ų | RDKit |
| LogP | 0.7684799999999999 | RDKit |
| Molar Refractivity | 38.15800000000001 | RDKit |
