1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione

C20H15NO2 — CID 66587794

IUPAC1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1C=CC2C=Cc3cccc4ccc1c2c34
InChIInChI=1S/C20H15NO2/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/h1-9,14,16H,10-11H2
InChIKeyAYIYAZJCIWJYPS-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.71
Rot. Bonds1

About 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione

1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione (PubChem CID 66587794) has the molecular formula C20H15NO2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione
PubChem CID66587794
Molecular FormulaC20H15NO2
Molecular Weight301.34 g/mol
Exact Mass301.11
IUPAC Name1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1C=CC2C=Cc3cccc4ccc1c2c34
InChIInChI=1S/C20H15NO2/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/h1-9,14,16H,10-11H2
InChIKeyAYIYAZJCIWJYPS-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione (CID 66587794) is 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1C=CC2C=Cc3cccc4ccc1c2c34.
What is the InChIKey of 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione?
The InChIKey is AYIYAZJCIWJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/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/h1-9,14,16H,10-11H2.
What are the key properties of 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione?
1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione has a molecular weight of 301.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3a-dihydropyren-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 66587794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).