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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
Names and Synonyms:
3,5-Dinitro-L-Tyrosine
L-Tyrosine, 3,5-dinitro-
Tyrosine, 3,5-dinitro-, L-
3,5-Dinitro-L-tyrosine
NSC 80662
(2S)-2-Azaniumyl-3-(4-hydroxy-3,5-dinitrophenyl)propanoate
(S)-2-Amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoicacid
Identifiers:
SMILES:
N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O
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
Key Properties
Melting Point
230-232 °C (decomp)
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 | 271.19 g/mol | CAS Common Chemistry |
| 271.18499999999995 g/mol | RDKit | |
| 271.04404962800004 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 |
| LogP | 0.16299999999999987 | RDKit |
| Molar Refractivity | 60.7308 | RDKit |
