piperidine-3,4,5-trione

C5H5NO3 — CID 23522237

IUPACpiperidine-3,4,5-trione
SMILESO=C1CNCC(=O)C1=O
InChIInChI=1S/C5H5NO3/c7-3-1-6-2-4(8)5(3)9/h6H,1-2H2
InChIKeyHRSBLBCKRBVTGS-UHFFFAOYSA-N
MW127.10 g/mol
LogP-1.70
Rot. Bonds

About piperidine-3,4,5-trione

piperidine-3,4,5-trione (PubChem CID 23522237) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is piperidine-3,4,5-trione.

Molecular Properties

Compound Namepiperidine-3,4,5-trione
PubChem CID23522237
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Namepiperidine-3,4,5-trione
SMILESO=C1CNCC(=O)C1=O
InChIInChI=1S/C5H5NO3/c7-3-1-6-2-4(8)5(3)9/h6H,1-2H2
InChIKeyHRSBLBCKRBVTGS-UHFFFAOYSA-N
XLogP-1.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

Piperidin-3-one hydrochloride
CID 22707028
Piperidin-3-one
CID 33722
Piperidine-3,5-dione
CID 12637126
Piperidine-3,4-dione
CID 19761154
2,3,4-Triketo-Tetrahydropyridin
CID 22285244
2,5,6-Trifluoropiperidine-3,4-dione
CID 91331775
Piperidine-3,5-dione hydrochloride
CID 12637127
Piperidin-1-ium-3-one
CID 25631309
3-Piperidinone hydrobromide
CID 45358495
Piperidin-3-one hydrochloride Hydrate
CID 56924524
Piperidin-1-ide-3,5-dione;tungsten
CID 57759021
Azane;piperidin-3-one
CID 67945753

Frequently Asked Questions

What is the IUPAC name of piperidine-3,4,5-trione?
The IUPAC name of piperidine-3,4,5-trione (CID 23522237) is piperidine-3,4,5-trione.
What is the SMILES notation for piperidine-3,4,5-trione?
The canonical SMILES for piperidine-3,4,5-trione is O=C1CNCC(=O)C1=O.
What is the InChIKey of piperidine-3,4,5-trione?
The InChIKey is HRSBLBCKRBVTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c7-3-1-6-2-4(8)5(3)9/h6H,1-2H2.
What are the key properties of piperidine-3,4,5-trione?
piperidine-3,4,5-trione has a molecular weight of 127.10 g/mol, XLogP of -1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-3,4,5-trione is sourced from PubChem (CID 23522237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).