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

C12H8BrIN2O3 — CID 114260944

IUPAC1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1ccc(I)cc1Br
InChIInChI=1S/C12H8BrIN2O3/c1-6-4-10(17)11(12(18)19)15-16(6)9-3-2-7(14)5-8(9)13/h2-5H,1H3,(H,18,19)
InChIKeyVWXNACJYRUXJKB-UHFFFAOYSA-N
MW435.02 g/mol
LogP2.61
Rot. Bonds2

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

1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 114260944) has the molecular formula C12H8BrIN2O3 and a molecular weight of 435.02 g/mol. Its IUPAC name is 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID114260944
Molecular FormulaC12H8BrIN2O3
Molecular Weight435.02 g/mol
Exact Mass433.88
IUPAC Name1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1ccc(I)cc1Br
InChIInChI=1S/C12H8BrIN2O3/c1-6-4-10(17)11(12(18)19)15-16(6)9-3-2-7(14)5-8(9)13/h2-5H,1H3,(H,18,19)
InChIKeyVWXNACJYRUXJKB-UHFFFAOYSA-N
XLogP2.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.02
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (CID 114260944) is 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cc(=O)c(C(=O)O)nn1-c1ccc(I)cc1Br.
What is the InChIKey of 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is VWXNACJYRUXJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIN2O3/c1-6-4-10(17)11(12(18)19)15-16(6)9-3-2-7(14)5-8(9)13/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 435.02 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114260944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).