ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate

C16H14N2O3 — CID 12733237

IUPACethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-3-21-16(20)13-10(2)18-15(19)12(9-17)14(13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyJEJORYRIOWKJKH-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.40
Rot. Bonds3

About ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate (PubChem CID 12733237) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
PubChem CID12733237
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Nameethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C16H14N2O3/c1-3-21-16(20)13-10(2)18-15(19)12(9-17)14(13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyJEJORYRIOWKJKH-UHFFFAOYSA-N
XLogP2.40
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.40
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-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate (CID 12733237) is ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is JEJORYRIOWKJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-3-21-16(20)13-10(2)18-15(19)12(9-17)14(13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.40, 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-6-oxo-4-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 12733237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).