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

C9H9F2NO3 — CID 133093191

IUPACethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc[nH]c(=O)c1C(F)F
InChIInChI=1S/C9H9F2NO3/c1-2-15-9(14)5-3-4-12-8(13)6(5)7(10)11/h3-4,7H,2H2,1H3,(H,12,13)
InChIKeyYKTGZBYGZGGJLR-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.49
Rot. Bonds3

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

ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 133093191) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
PubChem CID133093191
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Nameethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc[nH]c(=O)c1C(F)F
InChIInChI=1S/C9H9F2NO3/c1-2-15-9(14)5-3-4-12-8(13)6(5)7(10)11/h3-4,7H,2H2,1H3,(H,12,13)
InChIKeyYKTGZBYGZGGJLR-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (CID 133093191) is ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is CCOC(=O)c1cc[nH]c(=O)c1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is YKTGZBYGZGGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-2-15-9(14)5-3-4-12-8(13)6(5)7(10)11/h3-4,7H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
ethyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-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 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 133093191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).