3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione

C12H14N2O3 — CID 15688005

IUPAC3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione
SMILESCCC1(c2cc[n+]([O-])cc2)CCC(=O)NC1=O
InChIInChI=1S/C12H14N2O3/c1-2-12(6-3-10(15)13-11(12)16)9-4-7-14(17)8-5-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,15,16)
InChIKeyXIXLNDFPQZJDDN-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.40
Rot. Bonds2

About 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione

3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione (PubChem CID 15688005) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione
PubChem CID15688005
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione
SMILESCCC1(c2cc[n+]([O-])cc2)CCC(=O)NC1=O
InChIInChI=1S/C12H14N2O3/c1-2-12(6-3-10(15)13-11(12)16)9-4-7-14(17)8-5-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,15,16)
InChIKeyXIXLNDFPQZJDDN-UHFFFAOYSA-N
XLogP0.40
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione?
The IUPAC name of 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione (CID 15688005) is 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione?
The canonical SMILES for 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione is CCC1(c2cc[n+]([O-])cc2)CCC(=O)NC1=O.
What is the InChIKey of 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione?
The InChIKey is XIXLNDFPQZJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-12(6-3-10(15)13-11(12)16)9-4-7-14(17)8-5-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,15,16).
What are the key properties of 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione?
3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione has a molecular weight of 234.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(1-oxidopyridin-1-ium-4-yl)piperidine-2,6-dione is sourced from PubChem (CID 15688005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).