4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione

C18H11NO5 — CID 54488328

IUPAC4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)C1=O
InChIInChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7,14H,8H2,(H,19,22,23)
InChIKeyXTYDFOFIQWHQDO-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.12
Rot. Bonds1

About 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione

4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione (PubChem CID 54488328) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
PubChem CID54488328
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)C1=O
InChIInChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7,14H,8H2,(H,19,22,23)
InChIKeyXTYDFOFIQWHQDO-UHFFFAOYSA-N
XLogP1.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
The IUPAC name of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione (CID 54488328) is 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
The canonical SMILES for 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione is O=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)C1=O.
What is the InChIKey of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
The InChIKey is XTYDFOFIQWHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7,14H,8H2,(H,19,22,23).
What are the key properties of 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione?
4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione has a molecular weight of 321.29 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione is sourced from PubChem (CID 54488328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).