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Molecule
3-Amino-5-Methylisoxazole
CAS: 1072-67-9 · C4H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-67-9
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
1072-67-9
SMILES
Cc1cc(=N)[nH]o1
InChI Key
FKPXGNGUVSHWQQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)
Names and Synonyms
- 3-Amino-5-Methylisoxazole Systematic Name
- 3-Isoxazolamine, 5-methyl- Synonym
- Isoxazole, 3-amino-5-methyl- Synonym
- 5-Methyl-3-isoxazolamine Synonym
- 3-Amino-5-methylisoxazole Synonym
- 5-Methyl-3-aminoisoxazole Synonym
- 5-Methyl-3-isoxazolylamine Synonym
- 5-Methyl-1,2-oxazol-3-amine Synonym
- NSC 159134 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.105 g/mol | RDKit | |
| Canonical SMILES | N=1OC(=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=FKPXGNGUVSHWQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Amino-5-methylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.78 Ų | RDKit |
| LogP | 0.39559 | RDKit |
| 0.3956 | RDKit | |
| Molar Refractivity | 23.650399999999998 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
9
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5
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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 = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
