5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C20H21N3O6 — CID 139658748

IUPAC5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OCCC#N)C1
InChIInChI=1S/C20H21N3O6/c1-4-28-19(24)17-12-18(20(25)29-10-6-9-21)14(3)22(13(17)2)15-7-5-8-16(11-15)23(26)27/h5,7-8,11H,4,6,10,12H2,1-3H3
InChIKeyPFEFZORSIGUBCW-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.37
Rot. Bonds7

About 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 139658748) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID139658748
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OCCC#N)C1
InChIInChI=1S/C20H21N3O6/c1-4-28-19(24)17-12-18(20(25)29-10-6-9-21)14(3)22(13(17)2)15-7-5-8-16(11-15)23(26)27/h5,7-8,11H,4,6,10,12H2,1-3H3
InChIKeyPFEFZORSIGUBCW-UHFFFAOYSA-N
XLogP3.37
TPSA122.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

Ethyl 2,4-dimethyl-1-(4-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11638259
Ethyl 2,4-dimethyl-1-(3-nitrophenyl)-6-oxopyridine-3-carboxylate
CID 11695373
diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 18913541
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 67932558
dimethyl 2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70052529
diethyl 2-(acetyloxymethylsulfinylmethyl)-6-methyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70054129
5-ethoxycarbonyl-2,6-dimethyl-1-(2-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 70416142
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-nitro-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 88227790

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 139658748) is 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OCCC#N)C1.
What is the InChIKey of 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PFEFZORSIGUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-4-28-19(24)17-12-18(20(25)29-10-6-9-21)14(3)22(13(17)2)15-7-5-8-16(11-15)23(26)27/h5,7-8,11H,4,6,10,12H2,1-3H3.
What are the key properties of 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-1-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139658748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).