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[(Dimethylamino)Methylene]Propanedinitrile
CAS: 16849-88-0 | C6H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16849-88-0
Molecular Formula:
C6H7N3
Molecular Weight:
121.143 g/mol
Names and Synonyms:
[(Dimethylamino)Methylene]Propanedinitrile
2-(Dimethylaminomethylidene)propanedinitrile
2-[(Dimethylamino)methylidene]propanedinitrile
NSC 168421
[(Dimethylamino)methylene]propanedinitrile
[(Dimethylamino)methylene]malononitrile
2-[(Dimethylamino)methylene]propanedinitrile
Propanedinitrile, [(dimethylamino)methylene]-
Malononitrile, [(dimethylamino)methylene]-
Propanedinitrile, 2-[(dimethylamino)methylene]-
Identifiers:
SMILES:
CN(C)C=C(C#N)C#N
InChI:
InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.14 g/mol | Legacy Database |
| cas-boiling-point | 155-160 °C @ Press: 0.3 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(C#N)=CN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LBUDLOYYNHQKQI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 82-83 °C None | Legacy Database |
| cas-name | [(Dimethylamino)methylene]propanedinitrile None | Legacy Database |
| LogP | 0.47905999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.06399722399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.995999999999995 | RDKit |
