2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde

C13H19N3O2 — CID 167253205

IUPAC2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
SMILESCC1(C)CCN(c2ccc(=O)n(CC=O)n2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2)5-7-15(8-6-13)11-3-4-12(18)16(14-11)9-10-17/h3-4,10H,5-9H2,1-2H3
InChIKeyLCEYHYIRVDKBBD-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.07
Rot. Bonds3

About 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde

2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde (PubChem CID 167253205) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
PubChem CID167253205
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
SMILESCC1(C)CCN(c2ccc(=O)n(CC=O)n2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2)5-7-15(8-6-13)11-3-4-12(18)16(14-11)9-10-17/h3-4,10H,5-9H2,1-2H3
InChIKeyLCEYHYIRVDKBBD-UHFFFAOYSA-N
XLogP1.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methyl-6-oxo-1,6-dihydro-pyridazin-3-yl)-piperidine-4-carbaldehyde
CID 86622558
6-(4-Methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 156423778
2-(6-Oxo-3-piperidin-1-ylpyridazin-1-yl)acetaldehyde
CID 156423802
2-[3-(6-Azaspiro[3.4]octan-6-yl)-6-oxopyridazin-1-yl]acetaldehyde
CID 156423807
(Z,4E)-4-(4,4-dimethylpiperidin-1-yl)-4-[ethyl(methyl)hydrazinylidene]but-2-enal
CID 156423877
2-[3-(4-Methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
CID 156424062
2-[3-(4,4-Dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde
CID 167253279
2-Ethyl-6-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 167253866
6-(7-Azaspiro[3.5]nonan-7-yl)-2-ethylpyridazin-3-one
CID 167254254
6-(4,4-Dimethylpiperidin-1-yl)-2-ethylpyridazin-3-one
CID 167254262

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde (CID 167253205) is 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde is CC1(C)CCN(c2ccc(=O)n(CC=O)n2)CC1.
What is the InChIKey of 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde?
The InChIKey is LCEYHYIRVDKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2)5-7-15(8-6-13)11-3-4-12(18)16(14-11)9-10-17/h3-4,10H,5-9H2,1-2H3.
What are the key properties of 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde?
2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde is sourced from PubChem (CID 167253205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).