7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione

C11H13NO3 — CID 91389609

IUPAC7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CC3CO3)C=CCCC12
InChIInChI=1S/C11H13NO3/c13-9-8-3-1-2-4-11(8,10(14)12-9)5-7-6-15-7/h2,4,7-8H,1,3,5-6H2,(H,12,13,14)
InChIKeyGIHKUISQFULHQA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.38
Rot. Bonds2

About 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione

7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 91389609) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID91389609
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CC3CO3)C=CCCC12
InChIInChI=1S/C11H13NO3/c13-9-8-3-1-2-4-11(8,10(14)12-9)5-7-6-15-7/h2,4,7-8H,1,3,5-6H2,(H,12,13,14)
InChIKeyGIHKUISQFULHQA-UHFFFAOYSA-N
XLogP0.38
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.38
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione (CID 91389609) is 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CC3CO3)C=CCCC12.
What is the InChIKey of 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is GIHKUISQFULHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-9-8-3-1-2-4-11(8,10(14)12-9)5-7-6-15-7/h2,4,7-8H,1,3,5-6H2,(H,12,13,14).
What are the key properties of 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 207.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 91389609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).