4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid

C12H9BrFN3O3 — CID 67051513

IUPAC4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Nc2ccc(Br)cc2F)cc1=O
InChIInChI=1S/C12H9BrFN3O3/c1-17-10(18)5-9(11(16-17)12(19)20)15-8-3-2-6(13)4-7(8)14/h2-5,15H,1H3,(H,19,20)
InChIKeyCLVLKRHAUNNIGX-UHFFFAOYSA-N
MW342.12 g/mol
LogP2.12
Rot. Bonds3

About 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid

4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 67051513) has the molecular formula C12H9BrFN3O3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID67051513
Molecular FormulaC12H9BrFN3O3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Nc2ccc(Br)cc2F)cc1=O
InChIInChI=1S/C12H9BrFN3O3/c1-17-10(18)5-9(11(16-17)12(19)20)15-8-3-2-6(13)4-7(8)14/h2-5,15H,1H3,(H,19,20)
InChIKeyCLVLKRHAUNNIGX-UHFFFAOYSA-N
XLogP2.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid (CID 67051513) is 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid is Cn1nc(C(=O)O)c(Nc2ccc(Br)cc2F)cc1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is CLVLKRHAUNNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3/c1-17-10(18)5-9(11(16-17)12(19)20)15-8-3-2-6(13)4-7(8)14/h2-5,15H,1H3,(H,19,20).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid?
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 342.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 67051513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).