1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile

C9H4F3N3O — CID 14836981

IUPAC1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#CCn1cc(C(F)(F)F)cc(C#N)c1=O
InChIInChI=1S/C9H4F3N3O/c10-9(11,12)7-3-6(4-14)8(16)15(5-7)2-1-13/h3,5H,2H2
InChIKeyOMEXWPDPOYUXFI-UHFFFAOYSA-N
MW227.14 g/mol
LogP1.26
Rot. Bonds1

About 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile

1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 14836981) has the molecular formula C9H4F3N3O and a molecular weight of 227.14 g/mol. Its IUPAC name is 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID14836981
Molecular FormulaC9H4F3N3O
Molecular Weight227.14 g/mol
Exact Mass227.03
IUPAC Name1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#CCn1cc(C(F)(F)F)cc(C#N)c1=O
InChIInChI=1S/C9H4F3N3O/c10-9(11,12)7-3-6(4-14)8(16)15(5-7)2-1-13/h3,5H,2H2
InChIKeyOMEXWPDPOYUXFI-UHFFFAOYSA-N
XLogP1.26
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile (CID 14836981) is 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile is N#CCn1cc(C(F)(F)F)cc(C#N)c1=O.
What is the InChIKey of 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OMEXWPDPOYUXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O/c10-9(11,12)7-3-6(4-14)8(16)15(5-7)2-1-13/h3,5H,2H2.
What are the key properties of 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 227.14 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 14836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).