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Molecule
2-Oxazolemethanamine
CAS: 885331-17-9 · C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 885331-17-9
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.11 g/mol
Identifiers
CAS Registry Number
885331-17-9
SMILES
NCc1ncco1
InChI Key
ZLKZGKDNYHEPFV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2
Names and Synonyms
- 2-Oxazolemethanamine Systematic Name
- 2-Oxazolemethanamine Synonym
- (Oxazol-2-ylmethyl)amine Synonym
- 2-(Aminomethyl)oxazole Synonym
- Oxazol-2-ylmethanamine Synonym
- [(1,3-Oxazol-2-yl)methyl]amine Synonym
- 1,3-Oxazol-2-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.11 g/mol | CAS Common Chemistry |
| 98.10499999999998 g/mol | RDKit | |
| 98.105 g/mol | RDKit | |
| Canonical SMILES | N=1C=COC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLKZGKDNYHEPFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxazolemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.05 Ų | RDKit |
| LogP | 0.13330000000000003 | RDKit |
| 0.1333 | RDKit | |
| Molar Refractivity | 24.394399999999997 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 98.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
