2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile

C9H8F2N2O2 — CID 118809177

IUPAC2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile
SMILESCOc1c(C(F)F)[nH]cc(CC#N)c1=O
InChIInChI=1S/C9H8F2N2O2/c1-15-8-6(9(10)11)13-4-5(2-3-12)7(8)14/h4,9H,2H2,1H3,(H,13,14)
InChIKeyLKGUFPSMOHEZHM-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.39
Rot. Bonds3

About 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile

2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 118809177) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID118809177
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile
SMILESCOc1c(C(F)F)[nH]cc(CC#N)c1=O
InChIInChI=1S/C9H8F2N2O2/c1-15-8-6(9(10)11)13-4-5(2-3-12)7(8)14/h4,9H,2H2,1H3,(H,13,14)
InChIKeyLKGUFPSMOHEZHM-UHFFFAOYSA-N
XLogP1.39
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile (CID 118809177) is 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile is COc1c(C(F)F)[nH]cc(CC#N)c1=O.
What is the InChIKey of 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is LKGUFPSMOHEZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-15-8-6(9(10)11)13-4-5(2-3-12)7(8)14/h4,9H,2H2,1H3,(H,13,14).
What are the key properties of 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile?
2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile has a molecular weight of 214.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118809177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).