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5-(2-Furanyl)-1,3,4-Oxadiazol-2-Amine
CAS: 7659-06-5 | C6H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7659-06-5
Molecular Formula:
C6H5N3O2
Molecular Mass:
151.13 g/mol
Names and Synonyms:
5-(2-Furanyl)-1,3,4-Oxadiazol-2-Amine
1,3,4-Oxadiazol-2-amine, 5-(2-furanyl)-
1,3,4-Oxadiazole, 2-amino-5-(2-furyl)-
5-(2-Furanyl)-1,3,4-oxadiazol-2-amine
2-Amino-5-(2-furyl)-1,3,4-oxadiazole
2-Amino-5-furyl-1,3,4-oxadiazole
Identifiers:
SMILES:
N=c1[nH]nc(-c2ccco2)o1
InChI:
InChI=1S/C6H5N3O2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
Key Properties
Melting Point
225-226 °C
CAS Common Chemistry
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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.13 g/mol | CAS Common Chemistry |
| 151.12499999999997 g/mol | RDKit | |
| 151.0381764 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(OC1N)C=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RNARLYVZVOWYHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-226 °C | CAS Common Chemistry |
| Name | 5-(2-Furanyl)-1,3,4-oxadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.81 Ų | RDKit |
| LogP | 0.7421700000000001 | RDKit |
| Molar Refractivity | 34.41040000000001 | RDKit |
