3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione

C18H11NO5 — CID 163926642

IUPAC3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)=C1O
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/h1-7H,8H2,(H2,19,21,22,23)
InChIKeyRFBJJGSOYZXNPU-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.74
Rot. Bonds1

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

3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione (PubChem CID 163926642) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
PubChem CID163926642
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)=C1O
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/h1-7H,8H2,(H2,19,21,22,23)
InChIKeyRFBJJGSOYZXNPU-UHFFFAOYSA-N
XLogP1.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione (CID 163926642) is 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)=C1O.
What is the InChIKey of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
The InChIKey is RFBJJGSOYZXNPU-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/h1-7H,8H2,(H2,19,21,22,23).
What are the key properties of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione has a molecular weight of 321.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 163926642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).