(2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate

C21H13NO4 — CID 11131699

IUPAC(2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H13NO4/c23-17-10-11-18(24)22(17)26-21(25)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9H,10-11H2
InChIKeyIRZUVVROWPWZQL-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.80
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate (PubChem CID 11131699) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate
PubChem CID11131699
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H13NO4/c23-17-10-11-18(24)22(17)26-21(25)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9H,10-11H2
InChIKeyIRZUVVROWPWZQL-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate (CID 11131699) is (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate?
The InChIKey is IRZUVVROWPWZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-17-10-11-18(24)22(17)26-21(25)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9H,10-11H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) pyrene-1-carboxylate is sourced from PubChem (CID 11131699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).