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Molecule
5-Amino-3,4-Dimethylisoxazole
CAS: 19947-75-2 · C5H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19947-75-2
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
19947-75-2
SMILES
Cc1noc(N)c1C
InChI Key
PYNDWPFZDQONDV-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
Names and Synonyms
- 5-Amino-3,4-Dimethylisoxazole Systematic Name
- 5-Isoxazolamine, 3,4-dimethyl- Synonym
- Isoxazole, 5-amino-3,4-dimethyl- Synonym
- 3,4-Dimethyl-5-isoxazolamine Synonym
- 5-Amino-3,4-dimethylisoxazole Synonym
- 3,4-Dimethyl-5-isoxazolylamine Synonym
- 3,4-Dimethyl-5-aminoisoxazole Synonym
- NSC 143787 Synonym
- 3,4-Dimethyl-1,2-oxazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.132 g/mol | RDKit | |
| 113.14 g/mol | chempirical lib | |
| Canonical SMILES | N=1OC(N)=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYNDWPFZDQONDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | 5-Amino-3,4-dimethylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.87364 | RDKit |
| 0.8736 | RDKit | |
| Molar Refractivity | 30.389399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 112.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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.
External Resources
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MW = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O.
