3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile

C9H7F3N2O — CID 2736731

IUPAC3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile
SMILESN#CCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
InChIKeyCQBBWSPMEJVWQE-UHFFFAOYSA-N
MW216.16 g/mol
LogP1.78
Rot. Bonds2

About 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile

3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile (PubChem CID 2736731) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile
PubChem CID2736731
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile
SMILESN#CCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
InChIKeyCQBBWSPMEJVWQE-UHFFFAOYSA-N
XLogP1.78
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile?
The IUPAC name of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile (CID 2736731) is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile.
What is the SMILES notation for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile?
The canonical SMILES for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile is N#CCCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile?
The InChIKey is CQBBWSPMEJVWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2.
What are the key properties of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile?
3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile has a molecular weight of 216.16 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanenitrile is sourced from PubChem (CID 2736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).