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Molecule
4,5-Dimethyl-3-Isoxazolamine
CAS: 13999-39-8 · C5H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13999-39-8
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
13999-39-8
SMILES
Cc1o[nH]c(=N)c1C
InChI Key
VPANVNSDJSUFEF-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)
Names and Synonyms
- 4,5-Dimethyl-3-Isoxazolamine Systematic Name
- 3-Isoxazolamine, 4,5-dimethyl- Synonym
- Isoxazole, 3-amino-4,5-dimethyl- Synonym
- 4,5-Dimethyl-3-isoxazolamine Synonym
- 4,5-Dimethyl-3-aminoisoxazole Synonym
- 3-Amino-4,5-dimethylisoxazole Synonym
- (4,5-Dimethylisoxazol-3-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.132 g/mol | RDKit | |
| 113.14 g/mol | chempirical lib | |
| Canonical SMILES | N=1OC(=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=VPANVNSDJSUFEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl-3-isoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.70401 | RDKit |
| 0.704 | RDKit | |
| Molar Refractivity | 28.387399999999992 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
