diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C23H30N2O6 — CID 139939572

IUPACdiethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CC)N(CC)C(CC)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O6/c1-6-16-20(22(26)30-9-4)19(15-13-11-12-14-18(15)25(28)29)21(23(27)31-10-5)17(7-2)24(16)8-3/h11-14,19H,6-10H2,1-5H3
InChIKeyRCBWVMCBUJZTML-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.47
Rot. Bonds9

About diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 139939572) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID139939572
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Namediethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CC)N(CC)C(CC)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O6/c1-6-16-20(22(26)30-9-4)19(15-13-11-12-14-18(15)25(28)29)21(23(27)31-10-5)17(7-2)24(16)8-3/h11-14,19H,6-10H2,1-5H3
InChIKeyRCBWVMCBUJZTML-UHFFFAOYSA-N
XLogP4.47
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.47
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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Related Compounds

diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 54699084
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
CID 10958547
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948

Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 139939572) is diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CC)N(CC)C(CC)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RCBWVMCBUJZTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-6-16-20(22(26)30-9-4)19(15-13-11-12-14-18(15)25(28)29)21(23(27)31-10-5)17(7-2)24(16)8-3/h11-14,19H,6-10H2,1-5H3.
What are the key properties of diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139939572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).