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Molecule
P-Nitro-D-Phenylalanine
CAS: 56613-61-7 · C9H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56613-61-7
- Molecular Formula
- C9H10N2O4
- Molecular Mass
- 210.19 g/mol
Identifiers
CAS Registry Number
56613-61-7
SMILES
N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChI Key
GTVVZTAFGPQSPC-MRVPVSSYSA-N
InChI
InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1
Names and Synonyms
- P-Nitro-D-Phenylalanine Synonym
- D-Phenylalanine, 4-nitro- Synonym
- 4-Nitro-D-phenylalanine Synonym
- p-Nitro-D-phenylalanine Synonym
- D-4-Nitrophenylalanine Synonym
- (2R)-2-Azaniumyl-3-(4-nitrophenyl)propanoate Synonym
- (2R)-2-Amino-3-(4-nitrophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.19 g/mol | CAS Common Chemistry |
| 210.189 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GTVVZTAFGPQSPC-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | p-Nitro-D-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 |
| 101.62 Ų | chempirical lib | |
| LogP | 0.5492000000000001 | RDKit |
| 0.5492 | RDKit | |
| Molar Refractivity | 52.411600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 210.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 210.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O4.
