ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate

C9H8ClF2NO4 — CID 177239538

IUPACethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C9H8ClF2NO4/c1-2-17-8(16)6-4(14)3-5(9(10,11)12)13-7(6)15/h3H,2H2,1H3,(H2,13,14,15)
InChIKeyYUABZAZTOSDEKH-UHFFFAOYSA-N
MW267.62 g/mol
LogP1.55
Rot. Bonds3

About ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239538) has the molecular formula C9H8ClF2NO4 and a molecular weight of 267.62 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177239538
Molecular FormulaC9H8ClF2NO4
Molecular Weight267.62 g/mol
Exact Mass267.01
IUPAC Nameethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C9H8ClF2NO4/c1-2-17-8(16)6-4(14)3-5(9(10,11)12)13-7(6)15/h3H,2H2,1H3,(H2,13,14,15)
InChIKeyYUABZAZTOSDEKH-UHFFFAOYSA-N
XLogP1.55
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.62
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate (CID 177239538) is ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(O)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is YUABZAZTOSDEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO4/c1-2-17-8(16)6-4(14)3-5(9(10,11)12)13-7(6)15/h3H,2H2,1H3,(H2,13,14,15).
What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 267.62 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[chloro(difluoro)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).