(2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate

C19H13NO4 — CID 86165751

IUPAC(2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H13NO4/c21-16-9-10-17(22)20(16)24-19(23)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-8,11H,9-10H2
InChIKeyKIHNWIWOUMNCLJ-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.21
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate

(2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate (PubChem CID 86165751) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate
PubChem CID86165751
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H13NO4/c21-16-9-10-17(22)20(16)24-19(23)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-8,11H,9-10H2
InChIKeyKIHNWIWOUMNCLJ-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate (CID 86165751) is (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate is O=C(ON1C(=O)CCC1=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate?
The InChIKey is KIHNWIWOUMNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c21-16-9-10-17(22)20(16)24-19(23)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-8,11H,9-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate?
(2,5-dioxopyrrolidin-1-yl) anthracene-9-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 3.21, 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) anthracene-9-carboxylate is sourced from PubChem (CID 86165751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).