Back to Search
2-Amino-1-Propene-1,1,3-Tricarbonitrile
CAS: 868-54-2 | C6H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
868-54-2
Molecular Formula:
C6H4N4
Molecular Mass:
132.13 g/mol
Names and Synonyms:
2-Amino-1-Propene-1,1,3-Tricarbonitrile
1-Propene-1,1,3-tricarbonitrile, 2-amino-
2-Amino-1-propene-1,1,3-tricarbonitrile
U 9189
2-Amino-1,1,3-tricyanopropene
2-Amino-1,1,3-tricyano-1-propene
TCAP
TRIAP
1,1,3-Tricyano-2-aminopropene
1,1,3-Tricyano-2-amino-1-propene
Upjohn 9189
Malononitrile, dimer
(1-Amino-2-cyanoethylidene)malononitrile
NSC 77901
2-Amino-1,1,3-propenetricarbonitrile
Identifiers:
SMILES:
N#CCC(N)=C(C#N)C#N
InChI:
InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
Key Properties
Melting Point
170-173 °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 | 132.13 g/mol | CAS Common Chemistry |
| 132.126 g/mol | RDKit | |
| 132.043596128 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C(N)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BNHGNFYPZNDLAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | 2-Amino-1-propene-1,1,3-tricarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.38999999999999 Ų | RDKit |
| LogP | 0.16004000000000007 | RDKit |
| Molar Refractivity | 32.6694 | RDKit |
