ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate

C11H10F2N2O3 — CID 134684068

IUPACethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1[nH]cc(C(F)F)c(=O)c1C#N
InChIInChI=1S/C11H10F2N2O3/c1-2-18-9(16)3-8-6(4-14)10(17)7(5-15-8)11(12)13/h5,11H,2-3H2,1H3,(H,15,17)
InChIKeyUGIGBMNLNJPYCD-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.29
Rot. Bonds4

About ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate

ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate (PubChem CID 134684068) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
PubChem CID134684068
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Nameethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1[nH]cc(C(F)F)c(=O)c1C#N
InChIInChI=1S/C11H10F2N2O3/c1-2-18-9(16)3-8-6(4-14)10(17)7(5-15-8)11(12)13/h5,11H,2-3H2,1H3,(H,15,17)
InChIKeyUGIGBMNLNJPYCD-UHFFFAOYSA-N
XLogP1.29
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134662550
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 118809846
2-(cyanomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 130076765
ethyl 2-[5-amino-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093553
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799
ethyl 2-[5-(difluoromethyl)-3-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103382
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652469
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate (CID 134684068) is ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate is CCOC(=O)Cc1[nH]cc(C(F)F)c(=O)c1C#N.
What is the InChIKey of ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
The InChIKey is UGIGBMNLNJPYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c1-2-18-9(16)3-8-6(4-14)10(17)7(5-15-8)11(12)13/h5,11H,2-3H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate has a molecular weight of 256.21 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate is sourced from PubChem (CID 134684068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).