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Molecule
3-Carbamoyl-2,2,5,5-Tetramethyl-3-Pyrroline
CAS: 19805-75-5 · C9H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19805-75-5
- Molecular Formula
- C9H16N2O
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
19805-75-5
SMILES
CC1(C)C=C(C(=N)O)C(C)(C)N1
InChI Key
ACFYUJLIWIDSFM-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)
Names and Synonyms
- 3-Carbamoyl-2,2,5,5-Tetramethyl-3-Pyrroline Systematic Name
- 1H-Pyrrole-3-carboxamide, 2,5-dihydro-2,2,5,5-tetramethyl- Synonym
- 3-Pyrroline-3-carboxamide, 2,2,5,5-tetramethyl- Synonym
- 2,5-Dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide Synonym
- 3-Aminocarbonyl-2,2,5,5-tetramethyl-3-pyrroline Synonym
- 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrroline Synonym
- HO 2 Synonym
- 2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide Synonym
- 2,2,5,5-Tetramethyl-1H-pyrrole-3-carboxamide Synonym
- 2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1=CC(NC1(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ACFYUJLIWIDSFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrroline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.6084699999999998 | RDKit |
| 1.6085 | RDKit | |
| Molar Refractivity | 49.73220000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 168.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 168.24 g/mol. Edit any field — others recompute live.
