4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid

C14H11BrFNO3 — CID 106698935

IUPAC4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid
SMILESCc1cc(Br)cn(Cc2ccc(C(=O)O)c(F)c2)c1=O
InChIInChI=1S/C14H11BrFNO3/c1-8-4-10(15)7-17(13(8)18)6-9-2-3-11(14(19)20)12(16)5-9/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyZICOEKUFPKIVOK-UHFFFAOYSA-N
MW340.15 g/mol
LogP2.80
Rot. Bonds3

About 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid

4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid (PubChem CID 106698935) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid
PubChem CID106698935
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid
SMILESCc1cc(Br)cn(Cc2ccc(C(=O)O)c(F)c2)c1=O
InChIInChI=1S/C14H11BrFNO3/c1-8-4-10(15)7-17(13(8)18)6-9-2-3-11(14(19)20)12(16)5-9/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyZICOEKUFPKIVOK-UHFFFAOYSA-N
XLogP2.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 83131010
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855
5-bromo-1-[2-(2-fluorophenyl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83133045
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 83133649
1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82918916
5-bromo-1-[(3-fluoro-4-methylphenyl)methyl]pyridin-2-one
CID 155295102
5-bromo-1-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83133898
1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130711
4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid
CID 106698847
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
5-bromo-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]pyridin-2-one
CID 102878298
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid (CID 106698935) is 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid is Cc1cc(Br)cn(Cc2ccc(C(=O)O)c(F)c2)c1=O.
What is the InChIKey of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid?
The InChIKey is ZICOEKUFPKIVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-8-4-10(15)7-17(13(8)18)6-9-2-3-11(14(19)20)12(16)5-9/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid?
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid has a molecular weight of 340.15 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).