3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal

C12H17N3O2 — CID 114396122

IUPAC3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal
SMILESO=CCCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C12H17N3O2/c16-8-4-7-15-12(17)9-11(10-13-15)14-5-2-1-3-6-14/h8-10H,1-7H2
InChIKeyDCWQYWBXUJYYOS-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.82
Rot. Bonds4

About 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal

3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal (PubChem CID 114396122) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal.

Molecular Properties

Compound Name3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal
PubChem CID114396122
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal
SMILESO=CCCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C12H17N3O2/c16-8-4-7-15-12(17)9-11(10-13-15)14-5-2-1-3-6-14/h8-10H,1-7H2
InChIKeyDCWQYWBXUJYYOS-UHFFFAOYSA-N
XLogP0.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal?
The IUPAC name of 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal (CID 114396122) is 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal.
What is the SMILES notation for 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal?
The canonical SMILES for 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal is O=CCCn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal?
The InChIKey is DCWQYWBXUJYYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-8-4-7-15-12(17)9-11(10-13-15)14-5-2-1-3-6-14/h8-10H,1-7H2.
What are the key properties of 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal?
3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal has a molecular weight of 235.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanal is sourced from PubChem (CID 114396122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).