4-(dioxan-4-ylmethyl)isoindole-1,3-dione

C13H13NO4 — CID 174463000

IUPAC4-(dioxan-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CC3CCOOC3)cccc21
InChIInChI=1S/C13H13NO4/c15-12-10-3-1-2-9(11(10)13(16)14-12)6-8-4-5-17-18-7-8/h1-3,8H,4-7H2,(H,14,15,16)
InChIKeyPVGPHYSXWOTSFM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.08
Rot. Bonds2

About 4-(dioxan-4-ylmethyl)isoindole-1,3-dione

4-(dioxan-4-ylmethyl)isoindole-1,3-dione (PubChem CID 174463000) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(dioxan-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(dioxan-4-ylmethyl)isoindole-1,3-dione
PubChem CID174463000
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-(dioxan-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CC3CCOOC3)cccc21
InChIInChI=1S/C13H13NO4/c15-12-10-3-1-2-9(11(10)13(16)14-12)6-8-4-5-17-18-7-8/h1-3,8H,4-7H2,(H,14,15,16)
InChIKeyPVGPHYSXWOTSFM-UHFFFAOYSA-N
XLogP1.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dioxan-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-(dioxan-4-ylmethyl)isoindole-1,3-dione (CID 174463000) is 4-(dioxan-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(dioxan-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-(dioxan-4-ylmethyl)isoindole-1,3-dione is O=C1NC(=O)c2c(CC3CCOOC3)cccc21.
What is the InChIKey of 4-(dioxan-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is PVGPHYSXWOTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-10-3-1-2-9(11(10)13(16)14-12)6-8-4-5-17-18-7-8/h1-3,8H,4-7H2,(H,14,15,16).
What are the key properties of 4-(dioxan-4-ylmethyl)isoindole-1,3-dione?
4-(dioxan-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 247.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioxan-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 174463000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).