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Molecule
2-Amino-1-Propene-1,1,3-Tricarbonitrile
CAS: 868-54-2 · C6H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 868-54-2
- Molecular Formula
- C6H4N4
- Molecular Mass
- 132.13 g/mol
Identifiers
CAS Registry Number
868-54-2
SMILES
N#CCC(N)=C(C#N)C#N
InChI Key
BNHGNFYPZNDLAF-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
Names and Synonyms
- 2-Amino-1-Propene-1,1,3-Tricarbonitrile Systematic Name
- 1-Propene-1,1,3-tricarbonitrile, 2-amino- Synonym
- 2-Amino-1-propene-1,1,3-tricarbonitrile Synonym
- U 9189 Synonym
- 2-Amino-1,1,3-tricyanopropene Synonym
- 2-Amino-1,1,3-tricyano-1-propene Synonym
- TCAP Synonym
- TRIAP Synonym
- 1,1,3-Tricyano-2-aminopropene Synonym
- 1,1,3-Tricyano-2-amino-1-propene Synonym
- Upjohn 9189 Synonym
- Malononitrile, dimer Synonym
- (1-Amino-2-cyanoethylidene)malononitrile Synonym
- NSC 77901 Synonym
- 2-Amino-1,1,3-propenetricarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.13 g/mol | CAS Common Chemistry |
| 132.126 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 |
| 97.39 Ų | RDKit | |
| LogP | 0.16004000000000007 | RDKit |
| 0.16 | RDKit | |
| Molar Refractivity | 32.6694 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 132.043596128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 132.13 g/mol. Edit any field — others recompute live.
