Back to Search
Molecule
N-(2,4-Dinitrophenyl)Glycine
CAS: 1084-76-0 · C8H7N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1084-76-0
- Molecular Formula
- C8H7N3O6
- Molecular Mass
- 241.16 g/mol
Identifiers
CAS Registry Number
1084-76-0
SMILES
O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
RQPREKYEHBAOAR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
Names and Synonyms
- N-(2,4-Dinitrophenyl)Glycine Synonym
- Glycine, N-(2,4-dinitrophenyl)- Synonym
- N-(2,4-Dinitrophenyl)glycine Synonym
- 2,4-Dinitrophenylglycine Synonym
- Nα-2,4-Dinitrophenylglycine Synonym
- N-2,4-DNP-glycine Synonym
- DNP-glycine Synonym
- NSC 37410 Synonym
- 2-(2,4-Dinitroanilino)acetic acid Synonym
- 2-[(2,4-Dinitrophenyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.16 g/mol | CAS Common Chemistry |
| 241.15899999999996 g/mol | RDKit | |
| 241.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC1=CC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RQPREKYEHBAOAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | N-(2,4-Dinitrophenyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.61 Ų | RDKit |
| 125.93 Ų | chempirical lib | |
| LogP | 0.9995 | RDKit |
| Molar Refractivity | 55.87630000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 241.033484944 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 = 241.16 g/mol. Edit any field — others recompute live.
