ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

C9H8ClF2NO3 — CID 134674785

IUPACethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)[nH]c(=O)c1Cl
InChIInChI=1S/C9H8ClF2NO3/c1-2-16-9(15)4-3-5(7(11)12)13-8(14)6(4)10/h3,7H,2H2,1H3,(H,13,14)
InChIKeyWXFZAQURFPLMMM-UHFFFAOYSA-N
MW251.62 g/mol
LogP2.14
Rot. Bonds3

About ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 134674785) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
PubChem CID134674785
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Nameethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)[nH]c(=O)c1Cl
InChIInChI=1S/C9H8ClF2NO3/c1-2-16-9(15)4-3-5(7(11)12)13-8(14)6(4)10/h3,7H,2H2,1H3,(H,13,14)
InChIKeyWXFZAQURFPLMMM-UHFFFAOYSA-N
XLogP2.14
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 133093299
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134664536
ethyl 3-amino-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133093415
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 135201369
methyl 6-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103363
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109
ethyl 3-chloro-2-cyano-6-(difluoromethyl)pyridine-4-carboxylate
CID 134674109

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (CID 134674785) is ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is CCOC(=O)c1cc(C(F)F)[nH]c(=O)c1Cl.
What is the InChIKey of ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is WXFZAQURFPLMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c1-2-16-9(15)4-3-5(7(11)12)13-8(14)6(4)10/h3,7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate has a molecular weight of 251.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 134674785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).