1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid

C11H6BrFN2O3 — CID 65437037

IUPAC1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Br)c(F)c2)ccc1=O
InChIInChI=1S/C11H6BrFN2O3/c12-7-2-1-6(5-8(7)13)15-4-3-9(16)10(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyNAIOOHSLXUIFDQ-UHFFFAOYSA-N
MW313.08 g/mol
LogP1.83
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid

1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 65437037) has the molecular formula C11H6BrFN2O3 and a molecular weight of 313.08 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID65437037
Molecular FormulaC11H6BrFN2O3
Molecular Weight313.08 g/mol
Exact Mass311.95
IUPAC Name1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Br)c(F)c2)ccc1=O
InChIInChI=1S/C11H6BrFN2O3/c12-7-2-1-6(5-8(7)13)15-4-3-9(16)10(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyNAIOOHSLXUIFDQ-UHFFFAOYSA-N
XLogP1.83
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid (CID 65437037) is 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Br)c(F)c2)ccc1=O.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is NAIOOHSLXUIFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2O3/c12-7-2-1-6(5-8(7)13)15-4-3-9(16)10(14-15)11(17)18/h1-5H,(H,17,18).
What are the key properties of 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 313.08 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 65437037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).