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Diethylcyanamide
CAS: 617-83-4 | C5H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-83-4
Molecular Formula:
C5H10N2
Molecular Weight:
98.149 g/mol
Names and Synonyms:
Diethylcyanamide
Cyanamide, N,N-diethyl-
Cyanamide, diethyl-
N,N-Diethylcyanamide
Diethylcyanamide
(Diethylamino)carbonitrile
N-Cyanodiethylamine
NSC 7768
Identifiers:
SMILES:
CCN(C#N)CC
InChI:
InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.80928 | RDKit |
| molecular_mass | 98.15 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 188 °C None | Legacy Database |
| cas-canonical-smile | N#CN(CC)CC None | Legacy Database |
| cas-density | 0.8540 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZZTSQZQUWBFTAT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80.6 °C None | Legacy Database |
| cas-name | Diethylcyanamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.533999999999985 | RDKit |
