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

C16H13ClN2O3 — CID 127046049

IUPACethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-3-22-16(21)13-9(2)19-15(20)11(8-18)14(13)10-6-4-5-7-12(10)17/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyYSCWBUAOJFIOOD-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.05
Rot. Bonds3

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

ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 127046049) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID127046049
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Nameethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3/c1-3-22-16(21)13-9(2)19-15(20)11(8-18)14(13)10-6-4-5-7-12(10)17/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyYSCWBUAOJFIOOD-UHFFFAOYSA-N
XLogP3.05
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 127046049) is ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is YSCWBUAOJFIOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-3-22-16(21)13-9(2)19-15(20)11(8-18)14(13)10-6-4-5-7-12(10)17/h4-7H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 127046049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).