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N,N-Di-2-propen-1-ylcyanamide
CAS: 538-08-9 | C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-08-9
Molecular Formula:
C7H10N2
Molecular Weight:
122.17099999999999 g/mol
Names and Synonyms:
N,N-Di-2-propen-1-ylcyanamide
N,N-Di-2-Propen-1-Ylcyanamide
Cyanamide, N,N-di-2-propen-1-yl-
Cyanamide, diallyl-
Cyanamide, di-2-propenyl-
Diallylcyanamide
N,N-Diallylcyanamide
NSC 3513
Identifiers:
SMILES:
C=CCN(C#N)CC=C
InChI:
InChI=1S/C7H10N2/c1-3-5-9(7-8)6-4-2/h3-4H,1-2,5-6H2
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 | 122.17099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 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 | 1.14148 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 140-145 °C @ Press: 90 Torr None | Legacy Database |
| cas-canonical-smile | N#CN(CC=C)CC=C None | Legacy Database |
| cas-density | 0.9021 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2/c1-3-5-9(7-8)6-4-2/h3-4H,1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZOSAYFDMPYAZTB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-70 °C None | Legacy Database |
| cas-name | N,N-Di-2-propen-1-ylcyanamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.580000000000005 | RDKit |
