ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate

C9H8IN3O2 — CID 118863061

IUPACethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1nc2cccnn2c1I
InChIInChI=1S/C9H8IN3O2/c1-2-15-9(14)7-8(10)13-6(12-7)4-3-5-11-13/h3-5H,2H2,1H3
InChIKeyMPPQGDQFACBNCH-UHFFFAOYSA-N
MW317.09 g/mol
LogP1.51
Rot. Bonds2

About ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate

ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 118863061) has the molecular formula C9H8IN3O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID118863061
Molecular FormulaC9H8IN3O2
Molecular Weight317.09 g/mol
Exact Mass316.97
IUPAC Nameethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate
SMILESCCOC(=O)c1nc2cccnn2c1I
InChIInChI=1S/C9H8IN3O2/c1-2-15-9(14)7-8(10)13-6(12-7)4-3-5-11-13/h3-5H,2H2,1H3
InChIKeyMPPQGDQFACBNCH-UHFFFAOYSA-N
XLogP1.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate (CID 118863061) is ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1nc2cccnn2c1I.
What is the InChIKey of ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is MPPQGDQFACBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O2/c1-2-15-9(14)7-8(10)13-6(12-7)4-3-5-11-13/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate?
ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 317.09 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodoimidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 118863061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).