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Molecule
3-Amino-2-Oxazolidinone
CAS: 80-65-9 · C3H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-65-9
- Molecular Formula
- C3H6N2O2
- Molecular Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
80-65-9
SMILES
NN1CCOC1=O
InChI Key
KYCJNIUHWNJNCT-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2
Names and Synonyms
- 3-Amino-2-Oxazolidinone Systematic Name
- 2-Oxazolidinone, 3-amino- Synonym
- 3-Amino-2-oxazolidinone Synonym
- 3-Amino-2-oxazolidone Synonym
- 3-Amino-1,3-oxazolidin-2-one Synonym
- NSC 111187 Synonym
- NSC 196570 Synonym
- NSC 38250 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.09299999999999 g/mol | RDKit | |
| 102.093 g/mol | RDKit | |
| Canonical SMILES | O=C1OCCN1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KYCJNIUHWNJNCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | 3-Amino-2-oxazolidinone | 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 | 0 | RDKit |
| Topological Polar Surface Area | 55.559999999999995 Ų | RDKit |
| 55.56 Ų | RDKit | |
| 55.33 Ų | chempirical lib | |
| LogP | -0.6877000000000002 | RDKit |
| -0.6877 | RDKit | |
| Molar Refractivity | 22.2414 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 102.042927432 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 102.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N2O2.
