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

C8H6BrF2NO3 — CID 130110495

IUPACmethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(F)F)c1Br
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)3-2-12-7(13)4(5(3)9)6(10)11/h2,6H,1H3,(H,12,13)
InChIKeyRHAHQOZIXLLICK-UHFFFAOYSA-N
MW282.04 g/mol
LogP1.86
Rot. Bonds2

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

methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 130110495) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID130110495
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Namemethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(C(F)F)c1Br
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)3-2-12-7(13)4(5(3)9)6(10)11/h2,6H,1H3,(H,12,13)
InChIKeyRHAHQOZIXLLICK-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate (CID 130110495) is methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(C(F)F)c1Br.
What is the InChIKey of methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is RHAHQOZIXLLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-15-8(14)3-2-12-7(13)4(5(3)9)6(10)11/h2,6H,1H3,(H,12,13).
What are the key properties of methyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
methyl 4-bromo-5-(difluoromethyl)-6-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 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130110495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).