7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C9H9NO3 — CID 2864853

IUPAC7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(O1)C1C(=O)NC(=O)C12
InChIInChI=1S/C9H9NO3/c1-9-3-2-4(13-9)5-6(9)8(12)10-7(5)11/h2-6H,1H3,(H,10,11,12)
InChIKeyYZJOSRRYPNJSTL-UHFFFAOYSA-N
MW179.17 g/mol
LogP-0.40
Rot. Bonds

About 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 2864853) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID2864853
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(O1)C1C(=O)NC(=O)C12
InChIInChI=1S/C9H9NO3/c1-9-3-2-4(13-9)5-6(9)8(12)10-7(5)11/h2-6H,1H3,(H,10,11,12)
InChIKeyYZJOSRRYPNJSTL-UHFFFAOYSA-N
XLogP-0.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 2864853) is 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CC12C=CC(O1)C1C(=O)NC(=O)C12.
What is the InChIKey of 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YZJOSRRYPNJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-9-3-2-4(13-9)5-6(9)8(12)10-7(5)11/h2-6H,1H3,(H,10,11,12).
What are the key properties of 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 179.17 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2864853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).