3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile

C14H8F2N2O — CID 80521115

IUPAC3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cccc(F)c1F)c1ccccn1
InChIInChI=1S/C14H8F2N2O/c15-11-5-3-4-9(13(11)16)14(19)10(8-17)12-6-1-2-7-18-12/h1-7,10H
InChIKeyXWOCTZUDQVVGJO-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.85
Rot. Bonds3

About 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 80521115) has the molecular formula C14H8F2N2O and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID80521115
Molecular FormulaC14H8F2N2O
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cccc(F)c1F)c1ccccn1
InChIInChI=1S/C14H8F2N2O/c15-11-5-3-4-9(13(11)16)14(19)10(8-17)12-6-1-2-7-18-12/h1-7,10H
InChIKeyXWOCTZUDQVVGJO-UHFFFAOYSA-N
XLogP2.85
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 80521115) is 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#CC(C(=O)c1cccc(F)c1F)c1ccccn1.
What is the InChIKey of 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is XWOCTZUDQVVGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O/c15-11-5-3-4-9(13(11)16)14(19)10(8-17)12-6-1-2-7-18-12/h1-7,10H.
What are the key properties of 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 258.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 80521115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).