2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione

C15H15NO3 — CID 175589034

IUPAC2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C=CC1CCOCC1
InChIInChI=1S/C15H15NO3/c17-14-12-3-1-2-4-13(12)15(18)16(14)8-5-11-6-9-19-10-7-11/h1-5,8,11H,6-7,9-10H2
InChIKeyLTNLWEQUBREHOW-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.22
Rot. Bonds2

About 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione

2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione (PubChem CID 175589034) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione
PubChem CID175589034
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C=CC1CCOCC1
InChIInChI=1S/C15H15NO3/c17-14-12-3-1-2-4-13(12)15(18)16(14)8-5-11-6-9-19-10-7-11/h1-5,8,11H,6-7,9-10H2
InChIKeyLTNLWEQUBREHOW-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione (CID 175589034) is 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C=CC1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione?
The InChIKey is LTNLWEQUBREHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-14-12-3-1-2-4-13(12)15(18)16(14)8-5-11-6-9-19-10-7-11/h1-5,8,11H,6-7,9-10H2.
What are the key properties of 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione?
2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione has a molecular weight of 257.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)ethenyl]isoindole-1,3-dione is sourced from PubChem (CID 175589034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).