piperidine-3,4-dione

C5H7NO2 — CID 19761154

IUPACpiperidine-3,4-dione
SMILESO=C1CCNCC1=O
InChIInChI=1S/C5H7NO2/c7-4-1-2-6-3-5(4)8/h6H,1-3H2
InChIKeyDSZMMHMCTIYKBQ-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.88
Rot. Bonds

About piperidine-3,4-dione

piperidine-3,4-dione (PubChem CID 19761154) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is piperidine-3,4-dione.

Molecular Properties

Compound Namepiperidine-3,4-dione
PubChem CID19761154
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namepiperidine-3,4-dione
SMILESO=C1CCNCC1=O
InChIInChI=1S/C5H7NO2/c7-4-1-2-6-3-5(4)8/h6H,1-3H2
InChIKeyDSZMMHMCTIYKBQ-UHFFFAOYSA-N
XLogP-0.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidine-3,4-dione?
The IUPAC name of piperidine-3,4-dione (CID 19761154) is piperidine-3,4-dione.
What is the SMILES notation for piperidine-3,4-dione?
The canonical SMILES for piperidine-3,4-dione is O=C1CCNCC1=O.
What is the InChIKey of piperidine-3,4-dione?
The InChIKey is DSZMMHMCTIYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c7-4-1-2-6-3-5(4)8/h6H,1-3H2.
What are the key properties of piperidine-3,4-dione?
piperidine-3,4-dione has a molecular weight of 113.12 g/mol, XLogP of -0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-3,4-dione is sourced from PubChem (CID 19761154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).