1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione

C13H13NO4 — CID 54972758

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
SMILESO=C1CCN(c2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C13H13NO4/c15-10-4-5-14(13(10)16)9-2-3-11-12(8-9)18-7-1-6-17-11/h2-3,8H,1,4-7H2
InChIKeyWIYHEFUZUXJQLE-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.15
Rot. Bonds1

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione (PubChem CID 54972758) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
PubChem CID54972758
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
SMILESO=C1CCN(c2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C13H13NO4/c15-10-4-5-14(13(10)16)9-2-3-11-12(8-9)18-7-1-6-17-11/h2-3,8H,1,4-7H2
InChIKeyWIYHEFUZUXJQLE-UHFFFAOYSA-N
XLogP1.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione (CID 54972758) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione is O=C1CCN(c2ccc3c(c2)OCCCO3)C1=O.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione?
The InChIKey is WIYHEFUZUXJQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-10-4-5-14(13(10)16)9-2-3-11-12(8-9)18-7-1-6-17-11/h2-3,8H,1,4-7H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione has a molecular weight of 247.25 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 54972758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).