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Molecule
5,5-Dimethyl-1-Pyrroline N-Oxide
CAS: 3317-61-1 · C6H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3317-61-1
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
3317-61-1
SMILES
CC1(C)CCC=[N+]1[O-]
InChI Key
VCUVETGKTILCLC-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3
Names and Synonyms
- 5,5-Dimethyl-1-Pyrroline N-Oxide Systematic Name
- 2H-Pyrrole, 3,4-dihydro-2,2-dimethyl-, 1-oxide Synonym
- 1-Pyrroline, 5,5-dimethyl-, 1-oxide Synonym
- 5,5-Dimethyl-1-pyrroline 1-oxide Synonym
- 5,5-Dimethyl-Δ1-pyrroline N-oxide Synonym
- 5,5-Dimethyl-Δ1-pyrroline 1-oxide Synonym
- 5,5-Dimethyl-1-pyrroline N-oxide Synonym
- DMPO Synonym
- 2,2-Dimethyl-3,4-dihydro-2H-pyrrole N-oxide Synonym
- 5,5-Dimethyl-4,5-dihydro-3H-pyrrole N-oxide Synonym
- A 2008L Synonym
- 2,2-Dimethyl-1-oxido-3,4-dihydropyrrol-1-ium Synonym
- 2,2-Dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate Synonym
- 5,5-Dimethylpyrroline-N-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N1=CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCUVETGKTILCLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,5-Dimethyl-1-pyrroline N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.07 Ų | RDKit |
| LogP | 1.1399000000000001 | RDKit |
| 1.1399 | RDKit | |
| Molar Refractivity | 33.00439999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
| Boiling Point | 66-67 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 113.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
