4-acetylpiperidin-3-one

C7H11NO2 — CID 21051805

IUPAC4-acetylpiperidin-3-one
SMILESCC(=O)C1CCNCC1=O
InChIInChI=1S/C7H11NO2/c1-5(9)6-2-3-8-4-7(6)10/h6,8H,2-4H2,1H3
InChIKeyIZZVREOHTMOPEO-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.25
Rot. Bonds1

About 4-acetylpiperidin-3-one

4-acetylpiperidin-3-one (PubChem CID 21051805) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-acetylpiperidin-3-one.

Molecular Properties

Compound Name4-acetylpiperidin-3-one
PubChem CID21051805
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-acetylpiperidin-3-one
SMILESCC(=O)C1CCNCC1=O
InChIInChI=1S/C7H11NO2/c1-5(9)6-2-3-8-4-7(6)10/h6,8H,2-4H2,1H3
InChIKeyIZZVREOHTMOPEO-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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Frequently Asked Questions

What is the IUPAC name of 4-acetylpiperidin-3-one?
The IUPAC name of 4-acetylpiperidin-3-one (CID 21051805) is 4-acetylpiperidin-3-one.
What is the SMILES notation for 4-acetylpiperidin-3-one?
The canonical SMILES for 4-acetylpiperidin-3-one is CC(=O)C1CCNCC1=O.
What is the InChIKey of 4-acetylpiperidin-3-one?
The InChIKey is IZZVREOHTMOPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(9)6-2-3-8-4-7(6)10/h6,8H,2-4H2,1H3.
What are the key properties of 4-acetylpiperidin-3-one?
4-acetylpiperidin-3-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 4-acetylpiperidin-3-one is sourced from PubChem (CID 21051805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).