1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione

C11H7NO2 — CID 145198490

IUPAC1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CC=CC=C=C1
InChIInChI=1S/C11H7NO2/c13-10-7-8-11(14)12(10)9-5-3-1-2-4-6-9/h1-3,5-8H
InChIKeyWAVGPJXKCJJLRQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.08
Rot. Bonds1

About 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione

1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione (PubChem CID 145198490) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione
PubChem CID145198490
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CC=CC=C=C1
InChIInChI=1S/C11H7NO2/c13-10-7-8-11(14)12(10)9-5-3-1-2-4-6-9/h1-3,5-8H
InChIKeyWAVGPJXKCJJLRQ-UHFFFAOYSA-N
XLogP1.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione (CID 145198490) is 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione is O=C1C=CC(=O)N1C1=CC=CC=C=C1.
What is the InChIKey of 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione?
The InChIKey is WAVGPJXKCJJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c13-10-7-8-11(14)12(10)9-5-3-1-2-4-6-9/h1-3,5-8H.
What are the key properties of 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione?
1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione has a molecular weight of 185.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5,6-tetraen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 145198490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).