ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

C10H9FN2O3 — CID 14837000

IUPACethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C10H9FN2O3/c1-2-16-10(15)7-5-8(11)9(14)13(6-7)4-3-12/h5-6H,2,4H2,1H3
InChIKeyQEOWOSGACAQKMJ-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.69
Rot. Bonds3

About ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (PubChem CID 14837000) has the molecular formula C10H9FN2O3 and a molecular weight of 224.19 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
PubChem CID14837000
Molecular FormulaC10H9FN2O3
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Nameethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C10H9FN2O3/c1-2-16-10(15)7-5-8(11)9(14)13(6-7)4-3-12/h5-6H,2,4H2,1H3
InChIKeyQEOWOSGACAQKMJ-UHFFFAOYSA-N
XLogP0.69
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (CID 14837000) is ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is CCOC(=O)c1cc(F)c(=O)n(CC#N)c1.
What is the InChIKey of ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The InChIKey is QEOWOSGACAQKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3/c1-2-16-10(15)7-5-8(11)9(14)13(6-7)4-3-12/h5-6H,2,4H2,1H3.
What are the key properties of ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate has a molecular weight of 224.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 14837000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).