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2,6-Dimethyl-4-(3-Nitrophenyl)-1,4-Dihydropyridine-3,5-Dicarboxylic Acid Monomethyl Ester
CAS: 74936-72-4 | C16H16N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74936-72-4
Molecular Formula:
C16H16N2O6
Molecular Mass:
332.31 g/mol
Names and Synonyms:
2,6-Dimethyl-4-(3-Nitrophenyl)-1,4-Dihydropyridine-3,5-Dicarboxylic Acid Monomethyl Ester
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl ester
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, monomethyl ester
2,6-Dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
(±)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid monomethyl ester
(±)-1,4-Dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic acid
2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester
Identifiers:
SMILES:
COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
Key Properties
Melting Point
189-190 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.31 g/mol | CAS Common Chemistry |
| 332.31200000000007 g/mol | RDKit | |
| 332.10083623199995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(NC(=C(C(=O)OC)C1C=2C=CC=C(C2)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=JPXPPUOCSLMCHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.77000000000001 Ų | RDKit |
| LogP | 2.0871999999999997 | RDKit |
| Molar Refractivity | 84.02490000000002 | RDKit |
