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Molecule
5-Amino-3-Methylisoxazole
CAS: 14678-02-5 · C4H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14678-02-5
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.11 g/mol
Identifiers
CAS Registry Number
14678-02-5
SMILES
Cc1cc(N)on1
InChI Key
FNXYWHTZDAVRTB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
Names and Synonyms
- 5-Amino-3-Methylisoxazole Synonym
- 5-Isoxazolamine, 3-methyl- Synonym
- Isoxazole, 5-amino-3-methyl- Synonym
- 3-Methyl-5-isoxazolamine Synonym
- 3-Methyl-5-aminoisoxazole Synonym
- 5-Amino-3-methylisoxazole Synonym
- 5-Amino-3-methyl-1,2-oxazole Synonym
- 3-Methyl-5-isoxazolylamine Synonym
- NSC 93421 Synonym
- 3-Methyl-1,2-oxazol-5-ylamine Synonym
- 3-Methyl-1,2-oxazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.11 g/mol | CAS Common Chemistry |
| 98.10500000000002 g/mol | RDKit | |
| 98.105 g/mol | RDKit | |
| 99.113 g/mol | chempirical lib | |
| Canonical SMILES | N=1OC(N)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNXYWHTZDAVRTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 5-Amino-3-methylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 |
| 47.28 Ų | chempirical lib | |
| LogP | 0.5652200000000001 | RDKit |
| 0.5652 | RDKit | |
| Molar Refractivity | 25.652399999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 98.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 98.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
