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Molecule
N-(2,4-Dinitrophenyl)-L-Valine
CAS: 1694-97-9 · C11H13N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1694-97-9
- Molecular Formula
- C11H13N3O6
- Molecular Mass
- 283.24 g/mol
Identifiers
CAS Registry Number
1694-97-9
SMILES
CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChI Key
AYLCDVYHZOZQKM-JTQLQIEISA-N
InChI
InChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
Names and Synonyms
- N-(2,4-Dinitrophenyl)-L-Valine Systematic Name
- L-Valine, N-(2,4-dinitrophenyl)- Synonym
- Valine, N-(2,4-dinitrophenyl)-, L- Synonym
- N-(2,4-Dinitrophenyl)-L-valine Synonym
- N-2,4-DNP-L-valine Synonym
- DNP-L-valine Synonym
- L-DNP-Valine Synonym
- NSC 89621 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.24 g/mol | CAS Common Chemistry |
| 283.23999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC1=CC=C(C=C1N(=O)=O)N(=O)=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYLCDVYHZOZQKM-JTQLQIEISA-N | CAS Common Chemistry |
| Name | N-(2,4-Dinitrophenyl)-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.60999999999999 Ų | RDKit |
| 135.61 Ų | RDKit | |
| 125.93 Ų | chempirical lib | |
| LogP | 2.0241 | RDKit |
| Molar Refractivity | 69.63530000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 283.080435136 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 |
|---|
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.
External Resources
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MW = 283.24 g/mol. Edit any field — others recompute live.
