3-acetylpiperidin-4-one

C7H11NO2 — CID 20594166

IUPAC3-acetylpiperidin-4-one
SMILESCC(=O)C1CNCCC1=O
InChIInChI=1S/C7H11NO2/c1-5(9)6-4-8-3-2-7(6)10/h6,8H,2-4H2,1H3
InChIKeyPRXDKAXDRQXDAT-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.25
Rot. Bonds1

About 3-acetylpiperidin-4-one

3-acetylpiperidin-4-one (PubChem CID 20594166) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-acetylpiperidin-4-one.

Molecular Properties

Compound Name3-acetylpiperidin-4-one
PubChem CID20594166
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-acetylpiperidin-4-one
SMILESCC(=O)C1CNCCC1=O
InChIInChI=1S/C7H11NO2/c1-5(9)6-4-8-3-2-7(6)10/h6,8H,2-4H2,1H3
InChIKeyPRXDKAXDRQXDAT-UHFFFAOYSA-N
XLogP-0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyprylon
CID 4162
3,3-Diethyl-2,4-piperidinedione
CID 6465
3-Methylpiperidin-4-one
CID 12284277
1-(Piperidin-3-yl)ethan-1-one
CID 21909488
4-Piperidinone, 2,5-dimethyl-
CID 11228802
1-(Piperidin-3-yl)propan-1-one
CID 45791038
(5R)-3,3-diethyl-5-methylpiperidine-2,4-dione
CID 40467203
2,2,2-Trifluoro-1-(piperidin-3-yl)ethan-1-one hydrochloride
CID 134692018
(3r,5s)-3,5-Dimethylpiperidin-4-one
CID 100975212
1-(Piperidin-4-yl)propan-2-one
CID 3019492
cis-2,5-Dimethylpiperidin-4-one
CID 7034898
(trans)-2,5-Dimethyl-piperidin-4-one
CID 7034900

Frequently Asked Questions

What is the IUPAC name of 3-acetylpiperidin-4-one?
The IUPAC name of 3-acetylpiperidin-4-one (CID 20594166) is 3-acetylpiperidin-4-one.
What is the SMILES notation for 3-acetylpiperidin-4-one?
The canonical SMILES for 3-acetylpiperidin-4-one is CC(=O)C1CNCCC1=O.
What is the InChIKey of 3-acetylpiperidin-4-one?
The InChIKey is PRXDKAXDRQXDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(9)6-4-8-3-2-7(6)10/h6,8H,2-4H2,1H3.
What are the key properties of 3-acetylpiperidin-4-one?
3-acetylpiperidin-4-one has a molecular weight of 141.17 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpiperidin-4-one is sourced from PubChem (CID 20594166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).