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

C13H9BrFNO3 — CID 107452073

IUPAC3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C13H9BrFNO3/c14-10-2-4-12(17)16(7-10)6-9-5-8(13(18)19)1-3-11(9)15/h1-5,7H,6H2,(H,18,19)
InChIKeyVIFSWFZKSCCMOF-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.50
Rot. Bonds3

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

3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid (PubChem CID 107452073) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
PubChem CID107452073
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C13H9BrFNO3/c14-10-2-4-12(17)16(7-10)6-9-5-8(13(18)19)1-3-11(9)15/h1-5,7H,6H2,(H,18,19)
InChIKeyVIFSWFZKSCCMOF-UHFFFAOYSA-N
XLogP2.50
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 47214230
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113235
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
1-[(2-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502747
1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one
CID 55036985
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
1-[(2-fluoro-4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 102877143
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104735517
1-[(4-chloro-2-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 114850273
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid (CID 107452073) is 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(Cn2cc(Br)ccc2=O)c1.
What is the InChIKey of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid?
The InChIKey is VIFSWFZKSCCMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-10-2-4-12(17)16(7-10)6-9-5-8(13(18)19)1-3-11(9)15/h1-5,7H,6H2,(H,18,19).
What are the key properties of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid?
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid has a molecular weight of 326.12 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).