4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde

C18H14N2O2 — CID 156501566

IUPAC4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde
SMILESCc1ccc(-c2ccc(=O)n(-c3ccc(C=O)cc3)n2)cc1
InChIInChI=1S/C18H14N2O2/c1-13-2-6-15(7-3-13)17-10-11-18(22)20(19-17)16-8-4-14(12-21)5-9-16/h2-12H,1H3
InChIKeyUPKCJBUPICNXLK-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.02
Rot. Bonds3

About 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde

4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde (PubChem CID 156501566) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde
PubChem CID156501566
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde
SMILESCc1ccc(-c2ccc(=O)n(-c3ccc(C=O)cc3)n2)cc1
InChIInChI=1S/C18H14N2O2/c1-13-2-6-15(7-3-13)17-10-11-18(22)20(19-17)16-8-4-14(12-21)5-9-16/h2-12H,1H3
InChIKeyUPKCJBUPICNXLK-UHFFFAOYSA-N
XLogP3.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde?
The IUPAC name of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde (CID 156501566) is 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde is Cc1ccc(-c2ccc(=O)n(-c3ccc(C=O)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde?
The InChIKey is UPKCJBUPICNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-13-2-6-15(7-3-13)17-10-11-18(22)20(19-17)16-8-4-14(12-21)5-9-16/h2-12H,1H3.
What are the key properties of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde?
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde has a molecular weight of 290.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde is sourced from PubChem (CID 156501566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).