ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate

C9H9F2NO4 — CID 133093316

IUPACethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(F)F)c(O)c1=O
InChIInChI=1S/C9H9F2NO4/c1-2-16-9(15)4-3-12-5(8(10)11)7(14)6(4)13/h3,8,14H,2H2,1H3,(H,12,13)
InChIKeyLISVICKNEYWTQS-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.19
Rot. Bonds3

About ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate

ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 133093316) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate
PubChem CID133093316
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Nameethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(F)F)c(O)c1=O
InChIInChI=1S/C9H9F2NO4/c1-2-16-9(15)4-3-12-5(8(10)11)7(14)6(4)13/h3,8,14H,2H2,1H3,(H,12,13)
InChIKeyLISVICKNEYWTQS-UHFFFAOYSA-N
XLogP1.19
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate (CID 133093316) is ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(C(F)F)c(O)c1=O.
What is the InChIKey of ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is LISVICKNEYWTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c1-2-16-9(15)4-3-12-5(8(10)11)7(14)6(4)13/h3,8,14H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 233.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133093316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).