6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate

C13H15N3O5 — CID 10935235

IUPAC6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate
SMILESCCOC(=O)c1nn2cc[n+](C)c2c([O-])c1C(=O)OCC
InChIInChI=1S/C13H15N3O5/c1-4-20-12(18)8-9(13(19)21-5-2)14-16-7-6-15(3)11(16)10(8)17/h6-7H,4-5H2,1-3H3
InChIKeyOZIGJKQVZNCSTQ-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.41
Rot. Bonds4

About 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate

6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate (PubChem CID 10935235) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate.

Molecular Properties

Compound Name6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate
PubChem CID10935235
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate
SMILESCCOC(=O)c1nn2cc[n+](C)c2c([O-])c1C(=O)OCC
InChIInChI=1S/C13H15N3O5/c1-4-20-12(18)8-9(13(19)21-5-2)14-16-7-6-15(3)11(16)10(8)17/h6-7H,4-5H2,1-3H3
InChIKeyOZIGJKQVZNCSTQ-UHFFFAOYSA-N
XLogP-0.41
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate?
The IUPAC name of 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate (CID 10935235) is 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate.
What is the SMILES notation for 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate?
The canonical SMILES for 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate is CCOC(=O)c1nn2cc[n+](C)c2c([O-])c1C(=O)OCC.
What is the InChIKey of 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate?
The InChIKey is OZIGJKQVZNCSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-4-20-12(18)8-9(13(19)21-5-2)14-16-7-6-15(3)11(16)10(8)17/h6-7H,4-5H2,1-3H3.
What are the key properties of 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate?
6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate has a molecular weight of 293.28 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(ethoxycarbonyl)-1-methylimidazo[1,2-b]pyridazin-1-ium-8-olate is sourced from PubChem (CID 10935235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).