5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate

C17H16N2O7 — CID 172807080

IUPAC5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)c(C)n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C17H16N2O7/c1-4-26-17(22)14-9-13(16(21)25-3)10(2)18(15(14)20)11-5-7-12(8-6-11)19(23)24/h5-9H,4H2,1-3H3
InChIKeyRQTJPVNEFPJMBF-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.02
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate (PubChem CID 172807080) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate
PubChem CID172807080
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)c(C)n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C17H16N2O7/c1-4-26-17(22)14-9-13(16(21)25-3)10(2)18(15(14)20)11-5-7-12(8-6-11)19(23)24/h5-9H,4H2,1-3H3
InChIKeyRQTJPVNEFPJMBF-UHFFFAOYSA-N
XLogP2.02
TPSA117.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Ethyl 6-nitro-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 13106328
Methyl 1-(4-fluorophenyl)-5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 21081724
Ethyl 1-(4-fluorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 66767119
Ethyl 6-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxylate
CID 141245405
Ethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
CID 141755177
Methyl 5-(1-ethoxyethenyl)-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxylate
CID 156196902
Ethyl 5-ethenyl-1-(4-fluorophenyl)-4,6-dimethyl-2-oxopyridine-3-carboxylate
CID 156196929
Ethyl 5-(1-ethoxyethenyl)-1-(4-fluorophenyl)-4,6-dimethyl-2-oxopyridine-3-carboxylate
CID 156197122
Ethyl 5-ethyl-1-(4-fluorophenyl)-4,6-dimethyl-2-oxopyridine-3-carboxylate
CID 156197139
Methyl 1-(2-fluoro-6-nitrophenyl)-6-methyl-2-oxopyridine-3-carboxylate
CID 170375226
Ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
CID 2765118
ethyl 1,6-dimethyl-3,8-dioxo-7-phenyl-2H-2,7-naphthyridine-4-carboxylate
CID 13737560

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate (CID 172807080) is 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OC)c(C)n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate?
The InChIKey is RQTJPVNEFPJMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c1-4-26-17(22)14-9-13(16(21)25-3)10(2)18(15(14)20)11-5-7-12(8-6-11)19(23)24/h5-9H,4H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate has a molecular weight of 360.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-methyl-1-(4-nitrophenyl)-6-oxopyridine-3,5-dicarboxylate is sourced from PubChem (CID 172807080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).