propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

C11H11FN2O3 — CID 14837001

IUPACpropan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C11H11FN2O3/c1-7(2)17-11(16)8-5-9(12)10(15)14(6-8)4-3-13/h5-7H,4H2,1-2H3
InChIKeyVRECAANUIHMTJL-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.08
Rot. Bonds3

About propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (PubChem CID 14837001) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
PubChem CID14837001
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Namepropan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C11H11FN2O3/c1-7(2)17-11(16)8-5-9(12)10(15)14(6-8)4-3-13/h5-7H,4H2,1-2H3
InChIKeyVRECAANUIHMTJL-UHFFFAOYSA-N
XLogP1.08
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The IUPAC name of propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (CID 14837001) is propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is CC(C)OC(=O)c1cc(F)c(=O)n(CC#N)c1.
What is the InChIKey of propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The InChIKey is VRECAANUIHMTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-7(2)17-11(16)8-5-9(12)10(15)14(6-8)4-3-13/h5-7H,4H2,1-2H3.
What are the key properties of propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate has a molecular weight of 238.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 14837001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).