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Molecule
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
Identifiers
CAS Registry Number
1655-55-6
SMILES
O=C(O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
MVZXUWLTGGBNHL-VIFPVBQESA-N
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
Names and Synonyms
- 1-(2,4-Dinitrophenyl)-L-Proline Systematic Name
- L-Proline, 1-(2,4-dinitrophenyl)- Synonym
- Proline, 1-(2,4-dinitrophenyl)-, L- Synonym
- 1-(2,4-Dinitrophenyl)-L-proline Synonym
- 2,4-Dinitrophenyl-L-proline Synonym
- N-(2,4-Dinitrophenyl)-L-proline Synonym
- N-(2,4-Dinitrophenyl)-(S)-proline Synonym
- DNP-L-proline Synonym
- L-DNP-Proline Synonym
- NSC 89618 Synonym
- (2S)-1-(2,4-Dinitrophenyl)pyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.22 g/mol | CAS Common Chemistry |
| 281.22400000000005 g/mol | RDKit | |
| 281.224 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 |
| 116.91 Ų | chempirical lib | |
| LogP | 1.5564 | RDKit |
| Molar Refractivity | 67.7546 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 281.064785072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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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 = 281.22 g/mol. Edit any field — others recompute live.
