5,8a-dihydroindolizine-1,3,6-trione

C8H7NO3 — CID 57076682

IUPAC5,8a-dihydroindolizine-1,3,6-trione
SMILESO=C1C=CC2C(=O)CC(=O)N2C1
InChIInChI=1S/C8H7NO3/c10-5-1-2-6-7(11)3-8(12)9(6)4-5/h1-2,6H,3-4H2
InChIKeyFWHSMCGYALZJIT-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.70
Rot. Bonds

About 5,8a-dihydroindolizine-1,3,6-trione

5,8a-dihydroindolizine-1,3,6-trione (PubChem CID 57076682) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 5,8a-dihydroindolizine-1,3,6-trione.

Molecular Properties

Compound Name5,8a-dihydroindolizine-1,3,6-trione
PubChem CID57076682
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name5,8a-dihydroindolizine-1,3,6-trione
SMILESO=C1C=CC2C(=O)CC(=O)N2C1
InChIInChI=1S/C8H7NO3/c10-5-1-2-6-7(11)3-8(12)9(6)4-5/h1-2,6H,3-4H2
InChIKeyFWHSMCGYALZJIT-UHFFFAOYSA-N
XLogP-0.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
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 5,8a-dihydroindolizine-1,3,6-trione?
The IUPAC name of 5,8a-dihydroindolizine-1,3,6-trione (CID 57076682) is 5,8a-dihydroindolizine-1,3,6-trione.
What is the SMILES notation for 5,8a-dihydroindolizine-1,3,6-trione?
The canonical SMILES for 5,8a-dihydroindolizine-1,3,6-trione is O=C1C=CC2C(=O)CC(=O)N2C1.
What is the InChIKey of 5,8a-dihydroindolizine-1,3,6-trione?
The InChIKey is FWHSMCGYALZJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-5-1-2-6-7(11)3-8(12)9(6)4-5/h1-2,6H,3-4H2.
What are the key properties of 5,8a-dihydroindolizine-1,3,6-trione?
5,8a-dihydroindolizine-1,3,6-trione has a molecular weight of 165.15 g/mol, XLogP of -0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dihydroindolizine-1,3,6-trione is sourced from PubChem (CID 57076682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).