methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate

C8H6BrF2NO3 — CID 130110453

IUPACmethyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(Br)[nH]c1=O
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)4-2-3(6(10)11)5(9)12-7(4)13/h2,6H,1H3,(H,12,13)
InChIKeyMYKRRHKWEDULJS-UHFFFAOYSA-N
MW282.04 g/mol
LogP1.86
Rot. Bonds2

About methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate

methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 130110453) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
PubChem CID130110453
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Namemethyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(Br)[nH]c1=O
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)4-2-3(6(10)11)5(9)12-7(4)13/h2,6H,1H3,(H,12,13)
InChIKeyMYKRRHKWEDULJS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 130109076
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 6-amino-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130104944
methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130076967
methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106315
methyl 6-bromo-2-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130070404
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084961
methyl 6-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103363
methyl 3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130097202
6-bromo-3-(difluoromethyl)-5-hydroxy-1H-pyridin-2-one
CID 119013283

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate (CID 130110453) is methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(Br)[nH]c1=O.
What is the InChIKey of methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is MYKRRHKWEDULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-15-8(14)4-2-3(6(10)11)5(9)12-7(4)13/h2,6H,1H3,(H,12,13).
What are the key properties of methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
methyl 6-bromo-5-(difluoromethyl)-2-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 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130110453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).