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3-Amino-4-Cyanofurazan
CAS: 156463-85-3 | C3H2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156463-85-3
Molecular Formula:
C3H2N4O
Molecular Weight:
110.076 g/mol
Names and Synonyms:
3-Amino-4-Cyanofurazan
1,2,5-Oxadiazole-3-carbonitrile, 4-amino-
4-Amino-1,2,5-oxadiazole-3-carbonitrile
3-Amino-1,2,5-oxadiazole-4-carbonitrile
3-Amino-4-cyano-1,2,5-oxadiazole
3-Amino-4-cyanofurazan
4-Aminofurazan-3-carbonitrile
Identifiers:
SMILES:
N#Cc1no[nH]c1=N
InChI:
InChI=1S/C3H2N4O/c4-1-2-3(5)7-8-6-2/h(H2,5,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.08 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=NON=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C3H2N4O/c4-1-2-3(5)7-8-6-2/h(H2,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SJAYVHFNURJLAG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 85-87 °C None | Legacy Database |
| cas-name | 3-Amino-4-cyanofurazan None | Legacy Database |
| LogP | -0.64615 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.076 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.022860684 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.46000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.423400000000004 | RDKit |
