methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

C8H6BrF2NO3 — CID 130110472

IUPACmethyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(C(F)F)c(Br)c1=O
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)3-2-12-5(7(10)11)4(9)6(3)13/h2,7H,1H3,(H,12,13)
InChIKeyIJILJXFMFQUIFN-UHFFFAOYSA-N
MW282.04 g/mol
LogP1.86
Rot. Bonds2

About methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 130110472) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID130110472
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Namemethyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(C(F)F)c(Br)c1=O
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)3-2-12-5(7(10)11)4(9)6(3)13/h2,7H,1H3,(H,12,13)
InChIKeyIJILJXFMFQUIFN-UHFFFAOYSA-N
XLogP1.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.04
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 133102257
3-bromo-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one
CID 130107847
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
dimethyl 3-methoxy-4-oxo-1H-pyridine-2,5-dicarboxylate
CID 126633344
6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxamide
CID 118848607
methyl 2-(difluoromethyl)-3-fluoro-6-oxo-1H-pyridine-4-carboxylate
CID 130079678
methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130076956
methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110469
methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130110453
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145
methyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130097202
6-(difluoromethyl)-5-iodo-4-oxo-1H-pyridine-3-carbonyl chloride
CID 118854723

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (CID 130110472) is methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(C(F)F)c(Br)c1=O.
What is the InChIKey of methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is IJILJXFMFQUIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-15-8(14)3-2-12-5(7(10)11)4(9)6(3)13/h2,7H,1H3,(H,12,13).
What are the key properties of methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 282.04 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130110472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).