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Molecule
3,5-Dinitro-L-Tyrosine
CAS: 17360-11-1 · C9H9N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17360-11-1
- Molecular Formula
- C9H9N3O7
- Molecular Mass
- 271.19 g/mol
Identifiers
CAS Registry Number
17360-11-1
SMILES
N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O
InChI Key
SAZOSDSFLRXREA-YFKPBYRVSA-N
InChI
InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1
Names and Synonyms
- 3,5-Dinitro-L-Tyrosine Synonym
- L-Tyrosine, 3,5-dinitro- Synonym
- Tyrosine, 3,5-dinitro-, L- Synonym
- 3,5-Dinitro-L-tyrosine Synonym
- NSC 80662 Synonym
- (2S)-2-Azaniumyl-3-(4-hydroxy-3,5-dinitrophenyl)propanoate Synonym
- (S)-2-Amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.19 g/mol | CAS Common Chemistry |
| 271.18499999999995 g/mol | RDKit | |
| 271.185 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SAZOSDSFLRXREA-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C (decomp) | CAS Common Chemistry |
| Name | 3,5-Dinitro-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 169.82999999999998 Ų | RDKit |
| 169.83 Ų | RDKit | |
| 160.15 Ų | chempirical lib | |
| LogP | 0.16299999999999987 | RDKit |
| 0.163 | RDKit | |
| Molar Refractivity | 60.7308 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 271.04404962800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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.
External Resources
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MW = 271.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N3O7.
