methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

C8H6BrF2NO3 — CID 130110469

IUPACmethyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)[nH]c(Br)cc1=O
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)5-3(13)2-4(9)12-6(5)7(10)11/h2,7H,1H3,(H,12,13)
InChIKeyCEWDWVVBWGJDDR-UHFFFAOYSA-N
MW282.04 g/mol
LogP1.86
Rot. Bonds2

About methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 130110469) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID130110469
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Namemethyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)[nH]c(Br)cc1=O
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)5-3(13)2-4(9)12-6(5)7(10)11/h2,7H,1H3,(H,12,13)
InChIKeyCEWDWVVBWGJDDR-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 6-chloro-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130072717
methyl 2-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-3-carboxylate
CID 130082897
methyl 2-(difluoromethyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 130083978
methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106315
methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102918
methyl 2-(difluoromethyl)-3-fluoro-6-oxo-1H-pyridine-4-carboxylate
CID 130079678
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130084940
methyl 4-bromo-6-(difluoromethyl)-2-methylpyridine-3-carboxylate
CID 130069478
methyl 6-bromo-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130110453
methyl 5-bromo-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130110472
methyl 2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 133102257
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (CID 130110469) is methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(C(F)F)[nH]c(Br)cc1=O.
What is the InChIKey of methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is CEWDWVVBWGJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-15-8(14)5-3(13)2-4(9)12-6(5)7(10)11/h2,7H,1H3,(H,12,13).
What are the key properties of methyl 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
methyl 6-bromo-2-(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 6-bromo-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130110469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).