2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile

C9H7F3N2O2 — CID 130112112

IUPAC2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESCc1cc(=O)c(OC(F)(F)F)c(CC#N)[nH]1
InChIInChI=1S/C9H7F3N2O2/c1-5-4-7(15)8(16-9(10,11)12)6(14-5)2-3-13/h4H,2H2,1H3,(H,14,15)
InChIKeyOEKRKTISXIMZSH-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.65
Rot. Bonds2

About 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile

2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (PubChem CID 130112112) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
PubChem CID130112112
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESCc1cc(=O)c(OC(F)(F)F)c(CC#N)[nH]1
InChIInChI=1S/C9H7F3N2O2/c1-5-4-7(15)8(16-9(10,11)12)6(14-5)2-3-13/h4H,2H2,1H3,(H,14,15)
InChIKeyOEKRKTISXIMZSH-UHFFFAOYSA-N
XLogP1.65
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (CID 130112112) is 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is Cc1cc(=O)c(OC(F)(F)F)c(CC#N)[nH]1.
What is the InChIKey of 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The InChIKey is OEKRKTISXIMZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2/c1-5-4-7(15)8(16-9(10,11)12)6(14-5)2-3-13/h4H,2H2,1H3,(H,14,15).
What are the key properties of 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile has a molecular weight of 232.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 130112112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).