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Molecule
N-(2,4-Dinitrophenyl)-L-Serine
CAS: 1655-64-7 · C9H9N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1655-64-7
- Molecular Formula
- C9H9N3O7
- Molecular Mass
- 271.19 g/mol
Identifiers
CAS Registry Number
1655-64-7
SMILES
O=C(O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
SBQZBOCQYMVLTC-ZETCQYMHSA-N
InChI
InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1
Names and Synonyms
- N-(2,4-Dinitrophenyl)-L-Serine Systematic Name
- L-Serine, N-(2,4-dinitrophenyl)- Synonym
- Serine, N-(2,4-dinitrophenyl)-, L- Synonym
- N-(2,4-Dinitrophenyl)-L-serine Synonym
- 2,4-Dinitrophenyl-L-serine Synonym
- (2,4-Dinitrophenyl)serine Synonym
- N-(2,4-Dinitrophenyl)serine Synonym
- N-2,4-DNP-L-serine Synonym
- DNP-L-serine Synonym
- L-DNP-Serine Synonym
- NSC 89606 Synonym
- (2S)-2-[(2,4-Dinitrophenyl)amino]-3-hydroxypropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.19 g/mol | CAS Common Chemistry |
| 271.185 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC1=CC=C(C=C1N(=O)=O)N(=O)=O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBQZBOCQYMVLTC-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | N-(2,4-Dinitrophenyl)-L-serine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.84000000000003 Ų | RDKit |
| 155.84 Ų | RDKit | |
| 146.16 Ų | chempirical lib | |
| LogP | 0.3603999999999998 | RDKit |
| 0.3604 | RDKit | |
| Molar Refractivity | 61.883100000000006 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 271.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N3O7.
