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Molecule
4-Amino-5-Cyanoimidazole
CAS: 5098-11-3 · C4H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5098-11-3
- Molecular Formula
- C4H4N4
- Molecular Mass
- 108.10 g/mol
Identifiers
CAS Registry Number
5098-11-3
SMILES
N#Cc1nc[nH]c1N
InChI Key
XEPBRDBFOSKYCF-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
Names and Synonyms
- 4-Amino-5-Cyanoimidazole Synonym
- 1H-Imidazole-4-carbonitrile, 5-amino- Synonym
- Imidazole-4-carbonitrile, 5-amino- Synonym
- Imidazole-4(or 5)-carbonitrile, 5(or 4)-amino- Synonym
- 5-Amino-1H-imidazole-4-carbonitrile Synonym
- 4-Aminoimidazole-5-carbonitrile Synonym
- 4-Amino-1H-imidazole-5-carbonitrile Synonym
- 4-Amino-5-cyanoimidazole Synonym
- 5-Amino-4-cyanoimidazole Synonym
- 5-Cyano-4-aminoimidazole Synonym
- 5-Amino-4-imidazolecarbonitrile Synonym
- NSC 139091 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 | |
| 109.112 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1NC=NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XEPBRDBFOSKYCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Amino-5-cyanoimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.49 Ų | RDKit |
| LogP | -0.1364200000000001 | RDKit |
| -0.1364 | RDKit | |
| Molar Refractivity | 27.7151 cm³/mol | RDKit |
| Ring Count | 1 | 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
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
