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Molecule
5-Isoxazolamine
CAS: 14678-05-8 · C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14678-05-8
- Molecular Formula
- C3H4N2O
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
14678-05-8
SMILES
Nc1ccno1
InChI Key
IAXWZYXUKABJAN-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2
Names and Synonyms
- 5-Isoxazolamine Synonym
- 5-Isoxazolamine Synonym
- Isoxazole, 5-amino- Synonym
- 5-Aminoisoxazole Synonym
- 5-Amino-1,2-oxazole Synonym
- 1,2-Oxazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.078 g/mol | RDKit | |
| Canonical SMILES | N=1OC(N)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAXWZYXUKABJAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-77 °C | CAS Common Chemistry |
| Name | 5-Isoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.05 Ų | RDKit |
| 47.61 Ų | chempirical lib | |
| LogP | 0.25680000000000003 | RDKit |
| 0.2568 | RDKit | |
| Molar Refractivity | 20.915399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2O.
