diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate

C17H18N2O6 — CID 11110763

IUPACdiethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C1
InChIInChI=1S/C17H18N2O6/c1-3-24-16(20)12-9-14(17(21)25-4-2)15(18-10-12)11-5-7-13(8-6-11)19(22)23/h5-10,15,18H,3-4H2,1-2H3
InChIKeyINLHATDEXZBDSV-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.18
Rot. Bonds6

About diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate

diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 11110763) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID11110763
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namediethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C1
InChIInChI=1S/C17H18N2O6/c1-3-24-16(20)12-9-14(17(21)25-4-2)15(18-10-12)11-5-7-13(8-6-11)19(22)23/h5-10,15,18H,3-4H2,1-2H3
InChIKeyINLHATDEXZBDSV-UHFFFAOYSA-N
XLogP2.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.18
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

5-O-ethyl 3-O-methyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 10830389
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
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
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
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 6-(furan-2-yl)-4-(4-nitrophenyl)-5-phenyl-1,4-dihydropyridine-3-carboxylate
CID 10949752
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
ethyl 6-(azepan-1-ylmethyl)-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322377

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (CID 11110763) is diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=CNC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C1.
What is the InChIKey of diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is INLHATDEXZBDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-3-24-16(20)12-9-14(17(21)25-4-2)15(18-10-12)11-5-7-13(8-6-11)19(22)23/h5-10,15,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11110763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).