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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
Names and Synonyms:
3-Carbamoyl-2,2,5,5-Tetramethyl-3-Pyrroline
1H-Pyrrole-3-carboxamide, 2,5-dihydro-2,2,5,5-tetramethyl-
3-Pyrroline-3-carboxamide, 2,2,5,5-tetramethyl-
2,5-Dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
3-Aminocarbonyl-2,2,5,5-tetramethyl-3-pyrroline
3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrroline
HO 2
2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide
2,2,5,5-Tetramethyl-1H-pyrrole-3-carboxamide
2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
Identifiers:
SMILES:
CC1(C)C=C(C(=N)O)C(C)(C)N1
InChI:
InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)
Key Properties
Melting Point
178-179 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.126263132 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.73220000000003 | RDKit |
