5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

C20H22N2O6 — CID 10385461

IUPAC5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3
InChIKeyPCNPLNDGLOCZGS-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.87
Rot. Bonds6

About 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 10385461) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
PubChem CID10385461
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3
InChIKeyPCNPLNDGLOCZGS-UHFFFAOYSA-N
XLogP3.87
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate (CID 10385461) is 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate?
The InChIKey is PCNPLNDGLOCZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3.
What are the key properties of 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate?
5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).