3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid

C9H11BrN2O5 — CID 146218864

IUPAC3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOc1cn[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O5/c10-8-6(5-11-12-9(8)15)17-4-3-16-2-1-7(13)14/h5H,1-4H2,(H,12,15)(H,13,14)
InChIKeyBEAMZWQWFWALKB-UHFFFAOYSA-N
MW307.10 g/mol
LogP0.40
Rot. Bonds7

About 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid

3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid (PubChem CID 146218864) has the molecular formula C9H11BrN2O5 and a molecular weight of 307.10 g/mol. Its IUPAC name is 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
PubChem CID146218864
Molecular FormulaC9H11BrN2O5
Molecular Weight307.10 g/mol
Exact Mass305.99
IUPAC Name3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOc1cn[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrN2O5/c10-8-6(5-11-12-9(8)15)17-4-3-16-2-1-7(13)14/h5H,1-4H2,(H,12,15)(H,13,14)
InChIKeyBEAMZWQWFWALKB-UHFFFAOYSA-N
XLogP0.40
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 50.40
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-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid (CID 146218864) is 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid is O=C(O)CCOCCOc1cn[nH]c(=O)c1Br.
What is the InChIKey of 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The InChIKey is BEAMZWQWFWALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O5/c10-8-6(5-11-12-9(8)15)17-4-3-16-2-1-7(13)14/h5H,1-4H2,(H,12,15)(H,13,14).
What are the key properties of 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid has a molecular weight of 307.10 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid is sourced from PubChem (CID 146218864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).