3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione

C14H11NO4 — CID 67338559

IUPAC3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione
SMILESO=C1C=C(C2=COC=C(C3=CC=CCC3)O2)C(=O)N1
InChIInChI=1S/C14H11NO4/c16-13-6-10(14(17)15-13)12-8-18-7-11(19-12)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2,(H,15,16,17)
InChIKeyMGZPIWUGUYEYSR-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.58
Rot. Bonds2

About 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione

3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione (PubChem CID 67338559) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione
PubChem CID67338559
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione
SMILESO=C1C=C(C2=COC=C(C3=CC=CCC3)O2)C(=O)N1
InChIInChI=1S/C14H11NO4/c16-13-6-10(14(17)15-13)12-8-18-7-11(19-12)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2,(H,15,16,17)
InChIKeyMGZPIWUGUYEYSR-UHFFFAOYSA-N
XLogP1.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione (CID 67338559) is 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione is O=C1C=C(C2=COC=C(C3=CC=CCC3)O2)C(=O)N1.
What is the InChIKey of 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione?
The InChIKey is MGZPIWUGUYEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-13-6-10(14(17)15-13)12-8-18-7-11(19-12)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2,(H,15,16,17).
What are the key properties of 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione?
3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione has a molecular weight of 257.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67338559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).