4-(4-pyridazin-3-ylphenyl)but-2-enal

C14H12N2O — CID 173203150

IUPAC4-(4-pyridazin-3-ylphenyl)but-2-enal
SMILESO=CC=CCc1ccc(-c2cccnn2)cc1
InChIInChI=1S/C14H12N2O/c17-11-2-1-4-12-6-8-13(9-7-12)14-5-3-10-15-16-14/h1-3,5-11H,4H2
InChIKeyLYXMBSDTQKBZEX-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.44
Rot. Bonds4

About 4-(4-pyridazin-3-ylphenyl)but-2-enal

4-(4-pyridazin-3-ylphenyl)but-2-enal (PubChem CID 173203150) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(4-pyridazin-3-ylphenyl)but-2-enal.

Molecular Properties

Compound Name4-(4-pyridazin-3-ylphenyl)but-2-enal
PubChem CID173203150
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-(4-pyridazin-3-ylphenyl)but-2-enal
SMILESO=CC=CCc1ccc(-c2cccnn2)cc1
InChIInChI=1S/C14H12N2O/c17-11-2-1-4-12-6-8-13(9-7-12)14-5-3-10-15-16-14/h1-3,5-11H,4H2
InChIKeyLYXMBSDTQKBZEX-UHFFFAOYSA-N
XLogP2.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.44
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 4-(4-pyridazin-3-ylphenyl)but-2-enal?
The IUPAC name of 4-(4-pyridazin-3-ylphenyl)but-2-enal (CID 173203150) is 4-(4-pyridazin-3-ylphenyl)but-2-enal.
What is the SMILES notation for 4-(4-pyridazin-3-ylphenyl)but-2-enal?
The canonical SMILES for 4-(4-pyridazin-3-ylphenyl)but-2-enal is O=CC=CCc1ccc(-c2cccnn2)cc1.
What is the InChIKey of 4-(4-pyridazin-3-ylphenyl)but-2-enal?
The InChIKey is LYXMBSDTQKBZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c17-11-2-1-4-12-6-8-13(9-7-12)14-5-3-10-15-16-14/h1-3,5-11H,4H2.
What are the key properties of 4-(4-pyridazin-3-ylphenyl)but-2-enal?
4-(4-pyridazin-3-ylphenyl)but-2-enal has a molecular weight of 224.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridazin-3-ylphenyl)but-2-enal is sourced from PubChem (CID 173203150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).