3-(6-phenoxypyridazin-3-yl)propanal

C13H12N2O2 — CID 87697770

IUPAC3-(6-phenoxypyridazin-3-yl)propanal
SMILESO=CCCc1ccc(Oc2ccccc2)nn1
InChIInChI=1S/C13H12N2O2/c16-10-4-5-11-8-9-13(15-14-11)17-12-6-2-1-3-7-12/h1-3,6-10H,4-5H2
InChIKeyKZMGWEATJGOTHU-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.40
Rot. Bonds5

About 3-(6-phenoxypyridazin-3-yl)propanal

3-(6-phenoxypyridazin-3-yl)propanal (PubChem CID 87697770) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(6-phenoxypyridazin-3-yl)propanal.

Molecular Properties

Compound Name3-(6-phenoxypyridazin-3-yl)propanal
PubChem CID87697770
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(6-phenoxypyridazin-3-yl)propanal
SMILESO=CCCc1ccc(Oc2ccccc2)nn1
InChIInChI=1S/C13H12N2O2/c16-10-4-5-11-8-9-13(15-14-11)17-12-6-2-1-3-7-12/h1-3,6-10H,4-5H2
InChIKeyKZMGWEATJGOTHU-UHFFFAOYSA-N
XLogP2.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.40
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 3-(6-phenoxypyridazin-3-yl)propanal?
The IUPAC name of 3-(6-phenoxypyridazin-3-yl)propanal (CID 87697770) is 3-(6-phenoxypyridazin-3-yl)propanal.
What is the SMILES notation for 3-(6-phenoxypyridazin-3-yl)propanal?
The canonical SMILES for 3-(6-phenoxypyridazin-3-yl)propanal is O=CCCc1ccc(Oc2ccccc2)nn1.
What is the InChIKey of 3-(6-phenoxypyridazin-3-yl)propanal?
The InChIKey is KZMGWEATJGOTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-10-4-5-11-8-9-13(15-14-11)17-12-6-2-1-3-7-12/h1-3,6-10H,4-5H2.
What are the key properties of 3-(6-phenoxypyridazin-3-yl)propanal?
3-(6-phenoxypyridazin-3-yl)propanal has a molecular weight of 228.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenoxypyridazin-3-yl)propanal is sourced from PubChem (CID 87697770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).