5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile

C11H11F3N2O — CID 81319660

IUPAC5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
SMILESN#CCCCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)9-5-4-6-10(17)16(9)8-3-1-2-7-15/h4-6H,1-3,8H2
InChIKeySHCSTYACDOALLD-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.56
Rot. Bonds4

About 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile

5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile (PubChem CID 81319660) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile.

Molecular Properties

Compound Name5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
PubChem CID81319660
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
SMILESN#CCCCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)9-5-4-6-10(17)16(9)8-3-1-2-7-15/h4-6H,1-3,8H2
InChIKeySHCSTYACDOALLD-UHFFFAOYSA-N
XLogP2.56
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
The IUPAC name of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile (CID 81319660) is 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile.
What is the SMILES notation for 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
The canonical SMILES for 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile is N#CCCCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
The InChIKey is SHCSTYACDOALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)9-5-4-6-10(17)16(9)8-3-1-2-7-15/h4-6H,1-3,8H2.
What are the key properties of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile has a molecular weight of 244.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile is sourced from PubChem (CID 81319660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).