ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate

C17H13FN2O3 — CID 11255396

IUPACethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=O)[nH]c1/C=C/c1ccccc1F
InChIInChI=1S/C17H13FN2O3/c1-2-23-17(22)13-9-12(10-19)16(21)20-15(13)8-7-11-5-3-4-6-14(11)18/h3-9H,2H2,1H3,(H,20,21)/b8-7+
InChIKeyCUOOWTPFGAAKJT-BQYQJAHWSA-N
MW312.30 g/mol
LogP2.73
Rot. Bonds4

About ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 11255396) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate
PubChem CID11255396
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Nameethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=O)[nH]c1/C=C/c1ccccc1F
InChIInChI=1S/C17H13FN2O3/c1-2-23-17(22)13-9-12(10-19)16(21)20-15(13)8-7-11-5-3-4-6-14(11)18/h3-9H,2H2,1H3,(H,20,21)/b8-7+
InChIKeyCUOOWTPFGAAKJT-BQYQJAHWSA-N
XLogP2.73
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.73
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-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate (CID 11255396) is ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=O)[nH]c1/C=C/c1ccccc1F.
What is the InChIKey of ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is CUOOWTPFGAAKJT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-2-23-17(22)13-9-12(10-19)16(21)20-15(13)8-7-11-5-3-4-6-14(11)18/h3-9H,2H2,1H3,(H,20,21)/b8-7+.
What are the key properties of ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-[(E)-2-(2-fluorophenyl)ethenyl]-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 11255396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).