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Diaminomaleonitrile
CAS: 1187-42-4 | C4H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1187-42-4
Molecular Formula:
C4H4N4
Molecular Weight:
108.104 g/mol
Names and Synonyms:
Diaminomaleonitrile
2-Butenedinitrile, 2,3-diamino-, (2Z)-
Maleonitrile, diamino-
2-Butenedinitrile, 2,3-diamino-, (Z)-
(2Z)-2,3-Diamino-2-butenedinitrile
Diaminomaleonitrile
Hydrogen cyanide tetramer
2,3-Diaminomaleonitrile
DAMN
Diaminomaleodinitrile
Identifiers:
SMILES:
N#C/C(N)=C(/N)C#N
InChI:
InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-
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 | 108.104 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.62 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.83744 | RDKit |
| molecular_mass | 108.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diaminomaleonitrile None | Legacy Database |
| cas-canonical-smile | N#CC(N)=C(C#N)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3- None | Legacy Database |
| cas-inchi-key | InChIKey=DPZSNGJNFHWQDC-ARJAWSKDSA-N None | Legacy Database |
| cas-melting-point | 182-184 °C None | Legacy Database |
| cas-name | Diaminomaleonitrile None | Legacy Database |
| wikipedia-name | Diaminomaleonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.62680000000001 | RDKit |
