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Molecule
3-Amino-4-Cyanofurazan
CAS: 156463-85-3 · C3H2N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156463-85-3
- Molecular Formula
- C3H2N4O
- Molecular Mass
- 110.08 g/mol
Identifiers
CAS Registry Number
156463-85-3
SMILES
N#Cc1no[nH]c1=N
InChI Key
SJAYVHFNURJLAG-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N4O/c4-1-2-3(5)7-8-6-2/h(H2,5,7)
Names and Synonyms
- 3-Amino-4-Cyanofurazan Synonym
- 1,2,5-Oxadiazole-3-carbonitrile, 4-amino- Synonym
- 4-Amino-1,2,5-oxadiazole-3-carbonitrile Synonym
- 3-Amino-1,2,5-oxadiazole-4-carbonitrile Synonym
- 3-Amino-4-cyano-1,2,5-oxadiazole Synonym
- 3-Amino-4-cyanofurazan Synonym
- 4-Aminofurazan-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.08 g/mol | CAS Common Chemistry |
| 110.076 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NON=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H2N4O/c4-1-2-3(5)7-8-6-2/h(H2,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SJAYVHFNURJLAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C | CAS Common Chemistry |
| Name | 3-Amino-4-cyanofurazan | 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 | 1 | RDKit |
| Topological Polar Surface Area | 89.46000000000001 Ų | RDKit |
| 89.46 Ų | RDKit | |
| LogP | -0.64615 | RDKit |
| -0.6462 | RDKit | |
| Molar Refractivity | 21.423400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 110.022860684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 110.08 g/mol. Edit any field — others recompute live.
