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2,5-Bis(4-Aminophenyl)-1,3,4-Oxadiazole
CAS: 2425-95-8 | C14H12N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2425-95-8
Molecular Formula:
C14H12N4O
Molecular Mass:
252.28 g/mol
Names and Synonyms:
2,5-Bis(4-Aminophenyl)-1,3,4-Oxadiazole
Benzenamine, 4,4′-(1,3,4-oxadiazole-2,5-diyl)bis-
1,3,4-Oxadiazole, 2,5-bis(p-aminophenyl)-
4,4′-(1,3,4-Oxadiazole-2,5-diyl)bis[benzenamine]
2,5-Bis(p-aminophenyl)-1,3,4-oxadiazole
2,5-Di(p-aminophenyl)-1,3,4-oxadiazole
2,5-Bis(4-aminophenyl)-1,3,4-oxadiazole
2,5-Bis(4′-aminophenyl)-1,3,4-oxadiazole
Identifiers:
SMILES:
Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
InChI:
InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2
Key Properties
Melting Point
254-255 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.28 g/mol | CAS Common Chemistry |
| 252.27700000000004 g/mol | RDKit | |
| 252.101111004 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(OC1C=2C=CC(N)=CC2)C=3C=CC(N)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MJZXFMSIHMJQBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254-255 °C | CAS Common Chemistry |
| Name | 2,5-Bis(4-aminophenyl)-1,3,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.96 Ų | RDKit |
| LogP | 2.5680000000000005 | RDKit |
| Molar Refractivity | 73.99480000000001 | RDKit |
