1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid

C14H11BrFNO3 — CID 104781495

IUPAC1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1cc(=O)n(-c2ccc(F)c(Br)c2)c(C)c1C(=O)O
InChIInChI=1S/C14H11BrFNO3/c1-7-5-12(18)17(8(2)13(7)14(19)20)9-3-4-11(16)10(15)6-9/h3-6H,1-2H3,(H,19,20)
InChIKeyUKVMSPTYOWESTL-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.05
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid

1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid (PubChem CID 104781495) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
PubChem CID104781495
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1cc(=O)n(-c2ccc(F)c(Br)c2)c(C)c1C(=O)O
InChIInChI=1S/C14H11BrFNO3/c1-7-5-12(18)17(8(2)13(7)14(19)20)9-3-4-11(16)10(15)6-9/h3-6H,1-2H3,(H,19,20)
InChIKeyUKVMSPTYOWESTL-UHFFFAOYSA-N
XLogP3.05
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid (CID 104781495) is 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid is Cc1cc(=O)n(-c2ccc(F)c(Br)c2)c(C)c1C(=O)O.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is UKVMSPTYOWESTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-7-5-12(18)17(8(2)13(7)14(19)20)9-3-4-11(16)10(15)6-9/h3-6H,1-2H3,(H,19,20).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 340.15 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 104781495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).