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Molecule
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 Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
617-83-4
SMILES
CCN(C#N)CC
InChI Key
ZZTSQZQUWBFTAT-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3
Names and Synonyms
- Diethylcyanamide Synonym
- Cyanamide, N,N-diethyl- Synonym
- Cyanamide, diethyl- Synonym
- N,N-Diethylcyanamide Synonym
- Diethylcyanamide Synonym
- (Diethylamino)carbonitrile Synonym
- N-Cyanodiethylamine Synonym
- NSC 7768 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.149 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8540 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 188 °C | CAS Common Chemistry |
| Canonical SMILES | N#CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZTSQZQUWBFTAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.6 °C | CAS Common Chemistry |
| Name | Diethylcyanamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.80928 | RDKit |
| 0.8093 | RDKit | |
| Molar Refractivity | 28.533999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 98.08439831999999 g/mol | RDKit |
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 = 98.15 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2.
