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Molecule
2,4-Dinitrophenyl-L-Alanine
CAS: 1655-52-3 · C9H9N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1655-52-3
- Molecular Formula
- C9H9N3O6
- Molecular Mass
- 255.19 g/mol
Identifiers
CAS Registry Number
1655-52-3
SMILES
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChI Key
KKHLKORVTUUSBC-YFKPBYRVSA-N
InChI
InChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
Names and Synonyms
- 2,4-Dinitrophenyl-L-Alanine Systematic Name
- L-Alanine, N-(2,4-dinitrophenyl)- Synonym
- Alanine, N-(2,4-dinitrophenyl)-, L- Synonym
- N-(2,4-Dinitrophenyl)-L-alanine Synonym
- 2,4-Dinitrophenyl-L-alanine Synonym
- 1-N-2,4-Dinitrophenyl-L-alanine Synonym
- DNP-L-alanine Synonym
- NSC 89605 Synonym
- (S)-2-((2,4-Dinitrophenyl)amino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.19 g/mol | CAS Common Chemistry |
| 255.18599999999998 g/mol | RDKit | |
| 255.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC1=CC=C(C=C1N(=O)=O)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KKHLKORVTUUSBC-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 175-178 °C (decomp) | CAS Common Chemistry |
| Name | 2,4-Dinitrophenyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.60999999999999 Ų | RDKit |
| 135.61 Ų | RDKit | |
| 125.93 Ų | chempirical lib | |
| LogP | 1.3879999999999997 | RDKit |
| 1.388 | RDKit | |
| Molar Refractivity | 60.47130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 255.049135008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 255.19 g/mol. Edit any field — others recompute live.
