3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal

C10H11F3N2O4 — CID 170221556

IUPAC3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal
SMILESO=CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)8-7(6-14-15-9(8)17)19-5-4-18-3-1-2-16/h2,6H,1,3-5H2,(H,15,17)
InChIKeyPYMOXUUCEITTMD-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.77
Rot. Bonds7

About 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal

3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal (PubChem CID 170221556) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal.

Molecular Properties

Compound Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal
PubChem CID170221556
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal
SMILESO=CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)8-7(6-14-15-9(8)17)19-5-4-18-3-1-2-16/h2,6H,1,3-5H2,(H,15,17)
InChIKeyPYMOXUUCEITTMD-UHFFFAOYSA-N
XLogP0.77
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal?
The IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal (CID 170221556) is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal.
What is the SMILES notation for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal?
The canonical SMILES for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal is O=CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal?
The InChIKey is PYMOXUUCEITTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c11-10(12,13)8-7(6-14-15-9(8)17)19-5-4-18-3-1-2-16/h2,6H,1,3-5H2,(H,15,17).
What are the key properties of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal?
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal has a molecular weight of 280.20 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal is sourced from PubChem (CID 170221556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).