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1-(2,4-Dinitrophenyl)-L-Proline
CAS: 1655-55-6 | C11H11N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1655-55-6
Molecular Formula:
C11H11N3O6
Molecular Mass:
281.22 g/mol
Names and Synonyms:
1-(2,4-Dinitrophenyl)-L-Proline
L-Proline, 1-(2,4-dinitrophenyl)-
Proline, 1-(2,4-dinitrophenyl)-, L-
1-(2,4-Dinitrophenyl)-L-proline
2,4-Dinitrophenyl-L-proline
N-(2,4-Dinitrophenyl)-L-proline
N-(2,4-Dinitrophenyl)-(S)-proline
DNP-L-proline
L-DNP-Proline
NSC 89618
(2S)-1-(2,4-Dinitrophenyl)pyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1
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 | 281.22 g/mol | CAS Common Chemistry |
| 281.22400000000005 g/mol | RDKit | |
| 281.064785072 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C2=CC=C(C=C2N(=O)=O)N(=O)=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MVZXUWLTGGBNHL-VIFPVBQESA-N | CAS Common Chemistry |
| Name | 1-(2,4-Dinitrophenyl)-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.82 Ų | RDKit |
| LogP | 1.5564 | RDKit |
| Molar Refractivity | 67.7546 | RDKit |
