1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile

C8H4FN3O — CID 14837004

IUPAC1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile
SMILESN#CCn1cc(C#N)cc(F)c1=O
InChIInChI=1S/C8H4FN3O/c9-7-3-6(4-11)5-12(2-1-10)8(7)13/h3,5H,2H2
InChIKeyUDMPGAYEDOTEMT-UHFFFAOYSA-N
MW177.14 g/mol
LogP0.38
Rot. Bonds1

About 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile

1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile (PubChem CID 14837004) has the molecular formula C8H4FN3O and a molecular weight of 177.14 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile
PubChem CID14837004
Molecular FormulaC8H4FN3O
Molecular Weight177.14 g/mol
Exact Mass177.03
IUPAC Name1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile
SMILESN#CCn1cc(C#N)cc(F)c1=O
InChIInChI=1S/C8H4FN3O/c9-7-3-6(4-11)5-12(2-1-10)8(7)13/h3,5H,2H2
InChIKeyUDMPGAYEDOTEMT-UHFFFAOYSA-N
XLogP0.38
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile (CID 14837004) is 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile is N#CCn1cc(C#N)cc(F)c1=O.
What is the InChIKey of 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile?
The InChIKey is UDMPGAYEDOTEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3O/c9-7-3-6(4-11)5-12(2-1-10)8(7)13/h3,5H,2H2.
What are the key properties of 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile?
1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile has a molecular weight of 177.14 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 14837004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).