5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate

C16H16N2O6 — CID 10830389

IUPAC5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1
InChIInChI=1S/C16H16N2O6/c1-3-24-15(19)11-8-13(16(20)23-2)14(17-9-11)10-4-6-12(7-5-10)18(21)22/h4-9,14,17H,3H2,1-2H3
InChIKeyQZUWKBOEHYESRJ-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.79
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 10830389) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID10830389
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1
InChIInChI=1S/C16H16N2O6/c1-3-24-15(19)11-8-13(16(20)23-2)14(17-9-11)10-4-6-12(7-5-10)18(21)22/h4-9,14,17H,3H2,1-2H3
InChIKeyQZUWKBOEHYESRJ-UHFFFAOYSA-N
XLogP1.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Related Compounds

diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 11110763
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
CID 8864746

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (CID 10830389) is 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=CNC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QZUWKBOEHYESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-24-15(19)11-8-13(16(20)23-2)14(17-9-11)10-4-6-12(7-5-10)18(21)22/h4-9,14,17H,3H2,1-2H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 332.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10830389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).