3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

C20H36IN3O3Si2 — CID 66602918

About 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one

3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602918) has the molecular formula C20H36IN3O3Si2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 66602918
• Molecular Formula: C20H36IN3O3Si2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.13
• IUPAC Name: 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
• SMILES: CCc1c(I)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12
• InChI: InChI=1S/C20H36IN3O3Si2/c1-8-16-18-17(23(19(16)21)14-26-9-11-28(2,3)4)13-22-24(20(18)25)15-27-10-12-29(5,6)7/h13H,8-12,14-15H2,1-7H3
• InChIKey: LHLJMIHMXOEGRH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one (CID 66602918) is 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is CCc1c(I)n(COCC[Si](C)(C)C)c2cnn(COCC[Si](C)(C)C)c(=O)c12.

What is the InChIKey of 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is LHLJMIHMXOEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36IN3O3Si2/c1-8-16-18-17(23(19(16)21)14-26-9-11-28(2,3)4)13-22-24(20(18)25)15-27-10-12-29(5,6)7/h13H,8-12,14-15H2,1-7H3.

What are the key properties of 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one?

3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 549.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).