ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate

C17H16N2O3 — CID 127048145

IUPACethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C17H16N2O3/c1-4-22-17(21)14-11(3)19-16(20)13(9-18)15(14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyJQNDGTZADVDREX-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.71
Rot. Bonds3

About ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 127048145) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID127048145
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C17H16N2O3/c1-4-22-17(21)14-11(3)19-16(20)13(9-18)15(14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyJQNDGTZADVDREX-UHFFFAOYSA-N
XLogP2.71
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate (CID 127048145) is ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JQNDGTZADVDREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-4-22-17(21)14-11(3)19-16(20)13(9-18)15(14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 127048145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).