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

C13H10BrFN2O3 — CID 66674125

IUPACmethyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)[nH]c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H10BrFN2O3/c1-20-13(19)8-3-5-11(18)17-12(8)16-10-4-2-7(14)6-9(10)15/h2-6H,1H3,(H2,16,17,18)
InChIKeyOVWIIZJMZKQAJW-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.81
Rot. Bonds3

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

methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 66674125) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID66674125
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Namemethyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)[nH]c1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H10BrFN2O3/c1-20-13(19)8-3-5-11(18)17-12(8)16-10-4-2-7(14)6-9(10)15/h2-6H,1H3,(H2,16,17,18)
InChIKeyOVWIIZJMZKQAJW-UHFFFAOYSA-N
XLogP2.81
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate (CID 66674125) is methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1ccc(=O)[nH]c1Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is OVWIIZJMZKQAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-20-13(19)8-3-5-11(18)17-12(8)16-10-4-2-7(14)6-9(10)15/h2-6H,1H3,(H2,16,17,18).
What are the key properties of methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate?
methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 341.14 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 66674125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).