1-pyren-1-ylpyrrole-2,5-dione

C20H11NO2 — CID 626783

IUPAC1-pyren-1-ylpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H
InChIKeyYXKWRQLPBHVBRP-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.01
Rot. Bonds1

About 1-pyren-1-ylpyrrole-2,5-dione

1-pyren-1-ylpyrrole-2,5-dione (PubChem CID 626783) has the molecular formula C20H11NO2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-pyren-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-pyren-1-ylpyrrole-2,5-dione
PubChem CID626783
Molecular FormulaC20H11NO2
Molecular Weight297.31 g/mol
Exact Mass297.08
IUPAC Name1-pyren-1-ylpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H
InChIKeyYXKWRQLPBHVBRP-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-pyren-1-ylpyrrole-2,5-dione (CID 626783) is 1-pyren-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-pyren-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-pyren-1-ylpyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-pyren-1-ylpyrrole-2,5-dione?
The InChIKey is YXKWRQLPBHVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H.
What are the key properties of 1-pyren-1-ylpyrrole-2,5-dione?
1-pyren-1-ylpyrrole-2,5-dione has a molecular weight of 297.31 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 626783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).