2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione

C13H16N2O3 — CID 134860812

IUPAC2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione
SMILESCC(=O)N1CC2=CCC3C(=O)N(C)C(=O)C3C2C1
InChIInChI=1S/C13H16N2O3/c1-7(16)15-5-8-3-4-9-11(10(8)6-15)13(18)14(2)12(9)17/h3,9-11H,4-6H2,1-2H3
InChIKeyZDMFDNXWERLLBZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.03
Rot. Bonds

About 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione

2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione (PubChem CID 134860812) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione
PubChem CID134860812
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione
SMILESCC(=O)N1CC2=CCC3C(=O)N(C)C(=O)C3C2C1
InChIInChI=1S/C13H16N2O3/c1-7(16)15-5-8-3-4-9-11(10(8)6-15)13(18)14(2)12(9)17/h3,9-11H,4-6H2,1-2H3
InChIKeyZDMFDNXWERLLBZ-UHFFFAOYSA-N
XLogP0.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione?
The IUPAC name of 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione (CID 134860812) is 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione?
The canonical SMILES for 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione is CC(=O)N1CC2=CCC3C(=O)N(C)C(=O)C3C2C1.
What is the InChIKey of 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione?
The InChIKey is ZDMFDNXWERLLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(16)15-5-8-3-4-9-11(10(8)6-15)13(18)14(2)12(9)17/h3,9-11H,4-6H2,1-2H3.
What are the key properties of 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione?
2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione has a molecular weight of 248.28 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-methyl-1,3,5,5a,8a,8b-hexahydropyrrolo[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 134860812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).