methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate

C10H8F2N2O3 — CID 134675730

IUPACmethyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c(C#N)c(C(F)F)c1=O
InChIInChI=1S/C10H8F2N2O3/c1-17-7(15)2-5-4-14-6(3-13)8(9(5)16)10(11)12/h4,10H,2H2,1H3,(H,14,16)
InChIKeyLMMKKJJOUAMLEM-UHFFFAOYSA-N
MW242.18 g/mol
LogP0.90
Rot. Bonds3

About methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate

methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate (PubChem CID 134675730) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate
PubChem CID134675730
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Namemethyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c(C#N)c(C(F)F)c1=O
InChIInChI=1S/C10H8F2N2O3/c1-17-7(15)2-5-4-14-6(3-13)8(9(5)16)10(11)12/h4,10H,2H2,1H3,(H,14,16)
InChIKeyLMMKKJJOUAMLEM-UHFFFAOYSA-N
XLogP0.90
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 130076689
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
CID 133102943
methyl 2-[3-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-2-yl]acetate
CID 133106071
methyl 2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 133093220
methyl 2-[3-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-2-yl]acetate
CID 133103145
methyl 2-[4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 134685667
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 2-[5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 134673994
methyl 2-[3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 134686450
methyl 2-[4-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134685052
methyl 2-[6-cyano-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134675623
methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate (CID 134675730) is methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate is COC(=O)Cc1c[nH]c(C#N)c(C(F)F)c1=O.
What is the InChIKey of methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate?
The InChIKey is LMMKKJJOUAMLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c1-17-7(15)2-5-4-14-6(3-13)8(9(5)16)10(11)12/h4,10H,2H2,1H3,(H,14,16).
What are the key properties of methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate?
methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate has a molecular weight of 242.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 134675730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).