Back to Search
Molecule
Dinitrophenyl-Ε-Aminocaproic Acid
CAS: 10466-72-5 · C12H15N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10466-72-5
- Molecular Formula
- C12H15N3O6
- Molecular Mass
- 297.27 g/mol
Identifiers
CAS Registry Number
10466-72-5
SMILES
O=C(O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
ZYUWUKIAUDIXCQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)
Names and Synonyms
- Dinitrophenyl-Ε-Aminocaproic Acid Common Name
- Hexanoic acid, 6-[(2,4-dinitrophenyl)amino]- Synonym
- Hexanoic acid, 6-(2,4-dinitroanilino)- Synonym
- 6-[(2,4-Dinitrophenyl)amino]hexanoic acid Synonym
- Dinitrophenyl-ε-aminocaproic acid Synonym
- ε-2,4-Dinitrophenylaminocaproic acid Synonym
- N-(2,4-Dinitrophenyl)-6-aminocaproic acid Synonym
- 6-(2,4-Dinitroanilino)caproic acid Synonym
- N-(2,4-Dinitrophenyl)-ε-aminocaproic acid Synonym
- [(2,4-Dinitrophenyl)amino]caproic acid Synonym
- DNP-ε-amino-n-caproic acid Synonym
- NSC 89627 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.27 g/mol | CAS Common Chemistry |
| 297.26700000000005 g/mol | RDKit | |
| 297.267 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCNC1=CC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYUWUKIAUDIXCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C (decomp) | CAS Common Chemistry |
| Name | Dinitrophenyl-ε-aminocaproic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.61 Ų | RDKit |
| 125.93 Ų | chempirical lib | |
| LogP | 2.5599000000000007 | RDKit |
| 2.5599 | RDKit | |
| Molar Refractivity | 74.3443 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 297.0960852 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 = 297.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O6.
