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Molecule
2,6-Dimethyl-4-(3-Nitrophenyl)-1,4-Dihydropyridine-3,5-Dicarboxylic Acid Monomethyl Ester
CAS: 74936-72-4 · C16H16N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74936-72-4
- Molecular Formula
- C16H16N2O6
- Molecular Mass
- 332.31 g/mol
Identifiers
CAS Registry Number
74936-72-4
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChI Key
JPXPPUOCSLMCHK-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,6-Dimethyl-4-(3-Nitrophenyl)-1,4-Dihydropyridine-3,5-Dicarboxylic Acid Monomethyl Ester Systematic Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, monomethyl ester Synonym
- 2,6-Dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid Synonym
- (±)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid monomethyl ester Synonym
- (±)-1,4-Dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic acid Synonym
- 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.31 g/mol | CAS Common Chemistry |
| 332.31200000000007 g/mol | RDKit | |
| 332.312 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 |
| 118.77 Ų | RDKit | |
| 113.93 Ų | chempirical lib | |
| LogP | 2.0871999999999997 | RDKit |
| 2.0872 | RDKit | |
| Molar Refractivity | 84.02490000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 332.10083623199995 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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40
20
0 ppm
| 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 = 332.31 g/mol. Edit any field — others recompute live.
