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Molecule
2-Amino-5-Phenyl-1,3,4-Oxadiazole
CAS: 1612-76-6 · C8H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1612-76-6
- Molecular Formula
- C8H7N3O
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1612-76-6
SMILES
N=c1[nH]nc(-c2ccccc2)o1
InChI Key
CQSFYCBGVMWPCM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
Names and Synonyms
- 2-Amino-5-Phenyl-1,3,4-Oxadiazole Synonym
- 1,3,4-Oxadiazol-2-amine, 5-phenyl- Synonym
- 1,3,4-Oxadiazole, 2-amino-5-phenyl- Synonym
- 5-Phenyl-1,3,4-oxadiazol-2-amine Synonym
- 2-Amino-5-phenyl-1,3,4-oxadiazole Synonym
- 5-Phenyl-1,3,4-oxadiazol-2-ylamine Synonym
- NSC 116132 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 242 °C | CAS Common Chemistry |
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.164 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(OC1N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CQSFYCBGVMWPCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-phenyl-1,3,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.67 Ų | RDKit |
| LogP | 1.14917 | RDKit |
| 1.1492 | RDKit | |
| Molar Refractivity | 42.14440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
180
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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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O.
