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Molecule
2-Amino-1H-Imidazole-4,5-Dicarbonitrile
CAS: 40953-34-2 · C5H3N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40953-34-2
- Molecular Formula
- C5H3N5
- Molecular Mass
- 133.11 g/mol
Identifiers
CAS Registry Number
40953-34-2
SMILES
N#Cc1[nH]c(=N)[nH]c1C#N
InChI Key
MLOXIXGLIZLPDP-UHFFFAOYSA-N
InChI
InChI=1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10)
Names and Synonyms
- 2-Amino-1H-Imidazole-4,5-Dicarbonitrile Systematic Name
- 1H-Imidazole-4,5-dicarbonitrile, 2-amino- Synonym
- 2-Amino-1H-imidazole-4,5-dicarbonitrile Synonym
- 2-Amino-4,5-dicyanoimidazole Synonym
- 2-Aminoimidazole-4,5-dicarbonitrile Synonym
- 4,5-Dicyano-2-aminoimidazole Synonym
- AIDCN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.11 g/mol | CAS Common Chemistry |
| 133.11399999999998 g/mol | RDKit | |
| 133.114 g/mol | RDKit | |
| 134.122 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1N=C(N)NC1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MLOXIXGLIZLPDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-1H-imidazole-4,5-dicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.00999999999999 Ų | RDKit |
| 103.01 Ų | RDKit | |
| LogP | -0.4343700000000001 | RDKit |
| -0.4344 | RDKit | |
| Molar Refractivity | 30.428100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 133.038845096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 133.11 g/mol. Edit any field — others recompute live.
