2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione

C14H13NO4 — CID 82277834

IUPAC2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCOCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c16-12-5-6-19-8-9(12)7-15-13(17)10-3-1-2-4-11(10)14(15)18/h1-4,9H,5-8H2
InChIKeyXNMSGSDELPTPMU-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.89
Rot. Bonds2

About 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione

2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione (PubChem CID 82277834) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
PubChem CID82277834
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCOCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c16-12-5-6-19-8-9(12)7-15-13(17)10-3-1-2-4-11(10)14(15)18/h1-4,9H,5-8H2
InChIKeyXNMSGSDELPTPMU-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-oxooxan-3-yl)methyl]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-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione (CID 82277834) is 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione is O=C1CCOCC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is XNMSGSDELPTPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-12-5-6-19-8-9(12)7-15-13(17)10-3-1-2-4-11(10)14(15)18/h1-4,9H,5-8H2.
What are the key properties of 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione?
2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 259.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 82277834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).