5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid

C13H9BrFNO3 — CID 58217851

IUPAC5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C13H9BrFNO3/c14-11-5-9(13(18)19)7-16(12(11)17)6-8-1-3-10(15)4-2-8/h1-5,7H,6H2,(H,18,19)
InChIKeyODWBPBWOOYVJMN-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.50
Rot. Bonds3

About 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid

5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 58217851) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID58217851
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C13H9BrFNO3/c14-11-5-9(13(18)19)7-16(12(11)17)6-8-1-3-10(15)4-2-8/h1-5,7H,6H2,(H,18,19)
InChIKeyODWBPBWOOYVJMN-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 58217851) is 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1cc(Br)c(=O)n(Cc2ccc(F)cc2)c1.
What is the InChIKey of 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is ODWBPBWOOYVJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-11-5-9(13(18)19)7-16(12(11)17)6-8-1-3-10(15)4-2-8/h1-5,7H,6H2,(H,18,19).
What are the key properties of 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic 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 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 58217851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).