2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C13H18N2O3 — CID 55247004

IUPAC2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)C3CCCCC3C2=O)CN1
InChIInChI=1S/C13H18N2O3/c16-11-6-5-8(7-14-11)15-12(17)9-3-1-2-4-10(9)13(15)18/h8-10H,1-7H2,(H,14,16)
InChIKeyWGHISUFDVUCTRV-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.44
Rot. Bonds1

About 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 55247004) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID55247004
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)C3CCCCC3C2=O)CN1
InChIInChI=1S/C13H18N2O3/c16-11-6-5-8(7-14-11)15-12(17)9-3-1-2-4-10(9)13(15)18/h8-10H,1-7H2,(H,14,16)
InChIKeyWGHISUFDVUCTRV-UHFFFAOYSA-N
XLogP0.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 55247004) is 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1CCC(N2C(=O)C3CCCCC3C2=O)CN1.
What is the InChIKey of 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WGHISUFDVUCTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-11-6-5-8(7-14-11)15-12(17)9-3-1-2-4-10(9)13(15)18/h8-10H,1-7H2,(H,14,16).
What are the key properties of 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 250.30 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 55247004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).