5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile

C9H5F2N3O — CID 118992594

IUPAC5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#CCc1c[nH]c(C#N)c(C(F)F)c1=O
InChIInChI=1S/C9H5F2N3O/c10-9(11)7-6(3-13)14-4-5(1-2-12)8(7)15/h4,9H,1H2,(H,14,15)
InChIKeyLOOIJFYIQNMVTK-UHFFFAOYSA-N
MW209.16 g/mol
LogP1.25
Rot. Bonds2

About 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile

5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile (PubChem CID 118992594) has the molecular formula C9H5F2N3O and a molecular weight of 209.16 g/mol. Its IUPAC name is 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
PubChem CID118992594
Molecular FormulaC9H5F2N3O
Molecular Weight209.16 g/mol
Exact Mass209.04
IUPAC Name5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#CCc1c[nH]c(C#N)c(C(F)F)c1=O
InChIInChI=1S/C9H5F2N3O/c10-9(11)7-6(3-13)14-4-5(1-2-12)8(7)15/h4,9H,1H2,(H,14,15)
InChIKeyLOOIJFYIQNMVTK-UHFFFAOYSA-N
XLogP1.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The IUPAC name of 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile (CID 118992594) is 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The canonical SMILES for 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile is N#CCc1c[nH]c(C#N)c(C(F)F)c1=O.
What is the InChIKey of 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The InChIKey is LOOIJFYIQNMVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O/c10-9(11)7-6(3-13)14-4-5(1-2-12)8(7)15/h4,9H,1H2,(H,14,15).
What are the key properties of 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile has a molecular weight of 209.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 118992594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).