methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

C8H6BrF2NO3 — CID 130110488

IUPACmethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(Br)c[nH]c(=O)c1C(F)F
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)4-3(9)2-12-7(13)5(4)6(10)11/h2,6H,1H3,(H,12,13)
InChIKeyCMHDVSQLFQKHNA-UHFFFAOYSA-N
MW282.04 g/mol
LogP1.86
Rot. Bonds2

About methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 130110488) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
PubChem CID130110488
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Namemethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(Br)c[nH]c(=O)c1C(F)F
InChIInChI=1S/C8H6BrF2NO3/c1-15-8(14)4-3(9)2-12-7(13)5(4)6(10)11/h2,6H,1H3,(H,12,13)
InChIKeyCMHDVSQLFQKHNA-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 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (CID 130110488) is methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is COC(=O)c1c(Br)c[nH]c(=O)c1C(F)F.
What is the InChIKey of methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is CMHDVSQLFQKHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-15-8(14)4-3(9)2-12-7(13)5(4)6(10)11/h2,6H,1H3,(H,12,13).
What are the key properties of methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
methyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-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-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 130110488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).