2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid

C14H11BrFNO3 — CID 58360697

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
SMILESCn1c(Cc2ccc(Br)cc2F)c(C(=O)O)ccc1=O
InChIInChI=1S/C14H11BrFNO3/c1-17-12(10(14(19)20)4-5-13(17)18)6-8-2-3-9(15)7-11(8)16/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyFRWMJMLTEYXFMI-UHFFFAOYSA-N
MW340.15 g/mol
LogP2.58
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid

2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid (PubChem CID 58360697) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
PubChem CID58360697
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
SMILESCn1c(Cc2ccc(Br)cc2F)c(C(=O)O)ccc1=O
InChIInChI=1S/C14H11BrFNO3/c1-17-12(10(14(19)20)4-5-13(17)18)6-8-2-3-9(15)7-11(8)16/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyFRWMJMLTEYXFMI-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 58110786
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate
CID 58360701
5-Bromo-2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360742
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate
CID 58360800
2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 58360809
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
2-[(2-Fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 158652939
5-Fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 159875518
2-[(2-Fluoro-4-iodophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 161926472
1-[(4-Bromo-3-fluorophenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 170763345
1-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 170763414
2-(4-Fluorophenyl)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 174881381

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid (CID 58360697) is 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid is Cn1c(Cc2ccc(Br)cc2F)c(C(=O)O)ccc1=O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is FRWMJMLTEYXFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-17-12(10(14(19)20)4-5-13(17)18)6-8-2-3-9(15)7-11(8)16/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 340.15 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 58360697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).