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Molecule
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
Identifiers
CAS Registry Number
2425-95-8
SMILES
Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
InChI Key
MJZXFMSIHMJQBW-UHFFFAOYSA-N
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
Names and Synonyms
- 2,5-Bis(4-Aminophenyl)-1,3,4-Oxadiazole Synonym
- Benzenamine, 4,4′-(1,3,4-oxadiazole-2,5-diyl)bis- Synonym
- 1,3,4-Oxadiazole, 2,5-bis(p-aminophenyl)- Synonym
- 4,4′-(1,3,4-Oxadiazole-2,5-diyl)bis[benzenamine] Synonym
- 2,5-Bis(p-aminophenyl)-1,3,4-oxadiazole Synonym
- 2,5-Di(p-aminophenyl)-1,3,4-oxadiazole Synonym
- 2,5-Bis(4-aminophenyl)-1,3,4-oxadiazole Synonym
- 2,5-Bis(4′-aminophenyl)-1,3,4-oxadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.28 g/mol | CAS Common Chemistry |
| 252.27700000000004 g/mol | RDKit | |
| 252.277 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 |
| 85.99 Ų | chempirical lib | |
| LogP | 2.5680000000000005 | RDKit |
| 2.568 | RDKit | |
| Molar Refractivity | 73.99480000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.101111004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 252.28 g/mol. Edit any field — others recompute live.
