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

C17H13N3O3 — CID 127048146

IUPACethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(C#N)cc1
InChIInChI=1S/C17H13N3O3/c1-3-23-17(22)14-10(2)20-16(21)13(9-19)15(14)12-6-4-11(8-18)5-7-12/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyAQOHGKSHXMUIER-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.27
Rot. Bonds3

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

ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 127048146) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID127048146
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Nameethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(C#N)cc1
InChIInChI=1S/C17H13N3O3/c1-3-23-17(22)14-10(2)20-16(21)13(9-19)15(14)12-6-4-11(8-18)5-7-12/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyAQOHGKSHXMUIER-UHFFFAOYSA-N
XLogP2.27
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 127048146) is ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is AQOHGKSHXMUIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-3-23-17(22)14-10(2)20-16(21)13(9-19)15(14)12-6-4-11(8-18)5-7-12/h4-7H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 127048146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).