2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal

C13H9FN2O — CID 54093423

IUPAC2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal
SMILESO=CC(=Cc1ccnnc1)c1ccc(F)cc1
InChIInChI=1S/C13H9FN2O/c14-13-3-1-11(2-4-13)12(9-17)7-10-5-6-15-16-8-10/h1-9H
InChIKeyMVLKBHBWKJTPSF-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.36
Rot. Bonds3

About 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal

2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal (PubChem CID 54093423) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal
PubChem CID54093423
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal
SMILESO=CC(=Cc1ccnnc1)c1ccc(F)cc1
InChIInChI=1S/C13H9FN2O/c14-13-3-1-11(2-4-13)12(9-17)7-10-5-6-15-16-8-10/h1-9H
InChIKeyMVLKBHBWKJTPSF-UHFFFAOYSA-N
XLogP2.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal?
The IUPAC name of 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal (CID 54093423) is 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal.
What is the SMILES notation for 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal?
The canonical SMILES for 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal is O=CC(=Cc1ccnnc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal?
The InChIKey is MVLKBHBWKJTPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-13-3-1-11(2-4-13)12(9-17)7-10-5-6-15-16-8-10/h1-9H.
What are the key properties of 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal?
2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal has a molecular weight of 228.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-pyridazin-4-ylprop-2-enal is sourced from PubChem (CID 54093423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).