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Molecule
Diaminomaleonitrile
CAS: 1187-42-4 · C4H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1187-42-4
- Molecular Formula
- C4H4N4
- Molecular Mass
- 108.10 g/mol
Identifiers
CAS Registry Number
1187-42-4
SMILES
N#C/C(N)=C(/N)C#N
InChI Key
DPZSNGJNFHWQDC-ARJAWSKDSA-N
InChI
InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-
Names and Synonyms
- Diaminomaleonitrile Synonym
- 2-Butenedinitrile, 2,3-diamino-, (2Z)- Synonym
- Maleonitrile, diamino- Synonym
- 2-Butenedinitrile, 2,3-diamino-, (Z)- Synonym
- (2Z)-2,3-Diamino-2-butenedinitrile Synonym
- Diaminomaleonitrile Synonym
- Hydrogen cyanide tetramer Synonym
- 2,3-Diaminomaleonitrile Synonym
- DAMN Synonym
- Diaminomaleodinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.10 g/mol | CAS Common Chemistry |
| 108.104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diaminomaleonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC(N)=C(C#N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=DPZSNGJNFHWQDC-ARJAWSKDSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C | CAS Common Chemistry |
| Name | Diaminomaleonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.62 Ų | RDKit |
| LogP | -0.83744 | RDKit |
| -0.8374 | RDKit | |
| Molar Refractivity | 26.62680000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 108.04359612799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 108.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N4.
