1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

C12H8FIN2O4 — CID 59436249

IUPAC1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cc(I)ccc2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8FIN2O4/c1-20-9-5-16(15-10(11(9)17)12(18)19)8-4-6(14)2-3-7(8)13/h2-5H,1H3,(H,18,19)
InChIKeyJLQODPFNJYTLFU-UHFFFAOYSA-N
MW390.11 g/mol
LogP1.68
Rot. Bonds3

About 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (PubChem CID 59436249) has the molecular formula C12H8FIN2O4 and a molecular weight of 390.11 g/mol. Its IUPAC name is 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
PubChem CID59436249
Molecular FormulaC12H8FIN2O4
Molecular Weight390.11 g/mol
Exact Mass389.95
IUPAC Name1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cc(I)ccc2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8FIN2O4/c1-20-9-5-16(15-10(11(9)17)12(18)19)8-4-6(14)2-3-7(8)13/h2-5H,1H3,(H,18,19)
InChIKeyJLQODPFNJYTLFU-UHFFFAOYSA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.11
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (CID 59436249) is 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is COc1cn(-c2cc(I)ccc2F)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The InChIKey is JLQODPFNJYTLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FIN2O4/c1-20-9-5-16(15-10(11(9)17)12(18)19)8-4-6(14)2-3-7(8)13/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid has a molecular weight of 390.11 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-iodophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 59436249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).