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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
Names and Synonyms:
2-Amino-5-Phenyl-1,3,4-Oxadiazole
1,3,4-Oxadiazol-2-amine, 5-phenyl-
1,3,4-Oxadiazole, 2-amino-5-phenyl-
5-Phenyl-1,3,4-oxadiazol-2-amine
2-Amino-5-phenyl-1,3,4-oxadiazole
5-Phenyl-1,3,4-oxadiazol-2-ylamine
NSC 116132
Identifiers:
SMILES:
N=c1[nH]nc(-c2ccccc2)o1
InChI:
InChI=1S/C8H7N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
Key Properties
Melting Point
242 °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 |
|---|
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 | 161.16 g/mol | CAS Common Chemistry |
| 161.164 g/mol | RDKit | |
| 161.058911844 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 |
| Melting Point | 242 °C | 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 |
| Molar Refractivity | 42.14440000000001 | RDKit |
