3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid

C11H13N3O4 — CID 165392617

IUPAC3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid
SMILESO=C(O)CCOCCn1ccc2c(=O)[nH]ncc21
InChIInChI=1S/C11H13N3O4/c15-10(16)2-5-18-6-4-14-3-1-8-9(14)7-12-13-11(8)17/h1,3,7H,2,4-6H2,(H,13,17)(H,15,16)
InChIKeyYITQLXBHVZOAAX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.22
Rot. Bonds6

About 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid

3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid (PubChem CID 165392617) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid
PubChem CID165392617
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid
SMILESO=C(O)CCOCCn1ccc2c(=O)[nH]ncc21
InChIInChI=1S/C11H13N3O4/c15-10(16)2-5-18-6-4-14-3-1-8-9(14)7-12-13-11(8)17/h1,3,7H,2,4-6H2,(H,13,17)(H,15,16)
InChIKeyYITQLXBHVZOAAX-UHFFFAOYSA-N
XLogP0.22
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid?
The IUPAC name of 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid (CID 165392617) is 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid is O=C(O)CCOCCn1ccc2c(=O)[nH]ncc21.
What is the InChIKey of 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid?
The InChIKey is YITQLXBHVZOAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-10(16)2-5-18-6-4-14-3-1-8-9(14)7-12-13-11(8)17/h1,3,7H,2,4-6H2,(H,13,17)(H,15,16).
What are the key properties of 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid?
3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)ethoxy]propanoic acid is sourced from PubChem (CID 165392617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).