Back to Search
Molecule
Nitrotyrosine
CAS: 621-44-3 · C9H10N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 621-44-3
- Molecular Formula
- C9H10N2O5
- Molecular Mass
- 226.19 g/mol
Identifiers
CAS Registry Number
621-44-3
SMILES
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChI Key
FBTSQILOGYXGMD-LURJTMIESA-N
InChI
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
Names and Synonyms
- Nitrotyrosine Synonym
- L-Tyrosine, 3-nitro- Synonym
- Tyrosine, 3-nitro-, L- Synonym
- 3-Nitro-L-tyrosine Synonym
- NSC 37413 Synonym
- 3: PN: WO2005055810 PAGE: 59 claimed protein Synonym
- Nitrotyrosine Synonym
- (2S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid Synonym
- (2S)-2-Azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.19 g/mol | CAS Common Chemistry |
| 226.18799999999996 g/mol | RDKit | |
| 226.188 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitrotyrosine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBTSQILOGYXGMD-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C (decomp) | CAS Common Chemistry |
| Name | Nitrotyrosine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.69000000000001 Ų | RDKit |
| 126.69 Ų | RDKit | |
| 121.85 Ų | chempirical lib | |
| LogP | 0.2547999999999999 | RDKit |
| 0.2548 | RDKit | |
| Molar Refractivity | 54.076400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 226.05897142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 226.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O5.
