2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C15H13NO3 — CID 2832353

IUPAC2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H13NO3/c17-14-12-10-6-7-11(19-10)13(12)15(18)16(14)8-9-4-2-1-3-5-9/h1-7,10-13H,8H2
InChIKeyHPAYEMRCHCWDMA-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.12
Rot. Bonds2

About 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 2832353) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID2832353
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H13NO3/c17-14-12-10-6-7-11(19-10)13(12)15(18)16(14)8-9-4-2-1-3-5-9/h1-7,10-13H,8H2
InChIKeyHPAYEMRCHCWDMA-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.12
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-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 2832353) is 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3C=CC(O3)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HPAYEMRCHCWDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-14-12-10-6-7-11(19-10)13(12)15(18)16(14)8-9-4-2-1-3-5-9/h1-7,10-13H,8H2.
What are the key properties of 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 255.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2832353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).