2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one

C14H21N3O2 — CID 106801872

IUPAC2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCCC(=O)CCCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C14H21N3O2/c1-2-13(18)6-5-9-17-14(19)10-12(11-15-17)16-7-3-4-8-16/h10-11H,2-9H2,1H3
InChIKeyKLOAHLVGACIPQG-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.60
Rot. Bonds6

About 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one

2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 106801872) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID106801872
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCCC(=O)CCCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C14H21N3O2/c1-2-13(18)6-5-9-17-14(19)10-12(11-15-17)16-7-3-4-8-16/h10-11H,2-9H2,1H3
InChIKeyKLOAHLVGACIPQG-UHFFFAOYSA-N
XLogP1.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one (CID 106801872) is 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one is CCC(=O)CCCn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is KLOAHLVGACIPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-13(18)6-5-9-17-14(19)10-12(11-15-17)16-7-3-4-8-16/h10-11H,2-9H2,1H3.
What are the key properties of 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxohexyl)-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 106801872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).