About 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 88674324) has the molecular formula C20H23N3O10
and a molecular weight of 465.42 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
Molecular Properties
| Compound Name | 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate |
|---|
| PubChem CID | 88674324 |
|---|
| Molecular Formula | C20H23N3O10 |
|---|
| Molecular Weight | 465.42 g/mol |
|---|
| Exact Mass | 465.14 |
|---|
| IUPAC Name | 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate |
|---|
| SMILES | COCCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OCCO[N+](=O)[O-])C1 |
|---|
| InChI | InChI=1S/C20H23N3O10/c1-13-15(19(24)31-9-8-30-3)12-16(20(25)32-10-11-33-23(28)29)14(2)21(13)17-6-4-5-7-18(17)22(26)27/h4-7H,8-12H2,1-3H3 |
|---|
| InChIKey | WYYINBMDFIGOPN-UHFFFAOYSA-N |
|---|
| XLogP | 2.29 |
|---|
| TPSA | 160.58 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 465.42 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 88674324) is 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OCCO[N+](=O)[O-])C1.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is WYYINBMDFIGOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O10/c1-13-15(19(24)31-9-8-30-3)12-16(20(25)32-10-11-33-23(28)29)14(2)21(13)17-6-4-5-7-18(17)22(26)27/h4-7H,8-12H2,1-3H3.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 465.42 g/mol, XLogP of 2.29, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-(2-nitrooxyethyl) 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 88674324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).