ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

C9H9F2NO3 — CID 133093183

IUPACethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)[nH]ccc1=O
InChIInChI=1S/C9H9F2NO3/c1-2-15-9(14)6-5(13)3-4-12-7(6)8(10)11/h3-4,8H,2H2,1H3,(H,12,13)
InChIKeyWHDITCLRZWMMMY-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.49
Rot. Bonds3

About ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 133093183) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID133093183
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Nameethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)[nH]ccc1=O
InChIInChI=1S/C9H9F2NO3/c1-2-15-9(14)6-5(13)3-4-12-7(6)8(10)11/h3-4,8H,2H2,1H3,(H,12,13)
InChIKeyWHDITCLRZWMMMY-UHFFFAOYSA-N
XLogP1.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 5-amino-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093393
ethyl 5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridine-4-carboxylate
CID 133103615
ethyl 2-oxo-3-propyl-1H-pyridine-4-carboxylate
CID 151936228
ethyl 2,6-bis(difluoromethyl)-4-oxopyran-3-carboxylate
CID 52991918
ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate
CID 131027939
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134662550
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (CID 133093183) is ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(F)F)[nH]ccc1=O.
What is the InChIKey of ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is WHDITCLRZWMMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-2-15-9(14)6-5(13)3-4-12-7(6)8(10)11/h3-4,8H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 217.17 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133093183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).