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3-Nitro-L-Phenylalanine
CAS: 19883-74-0 | C9H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19883-74-0
Molecular Formula:
C9H10N2O4
Molecular Mass:
210.19 g/mol
Names and Synonyms:
3-Nitro-L-Phenylalanine
L-Phenylalanine, 3-nitro-
Alanine, 3-(m-nitrophenyl)-, L-
3-Nitro-L-phenylalanine
NSC 21948
(2S)-2-Azaniumyl-3-(3-nitrophenyl)propanoate
Identifiers:
SMILES:
N[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChI:
InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
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 | 210.19 g/mol | CAS Common Chemistry |
| 210.18899999999996 g/mol | RDKit | |
| 210.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YTHDRUZHNYKZGF-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 3-Nitro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.46 Ų | RDKit |
| LogP | 0.5492000000000001 | RDKit |
| Molar Refractivity | 52.411600000000014 | RDKit |
