(2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate

C12H9NO5 — CID 4126130

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H9NO5/c14-7-8-1-3-9(4-2-8)12(17)18-13-10(15)5-6-11(13)16/h1-4,7H,5-6H2
InChIKeyVHYRHFNOWKMCHQ-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.72
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate

(2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate (PubChem CID 4126130) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate
PubChem CID4126130
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H9NO5/c14-7-8-1-3-9(4-2-8)12(17)18-13-10(15)5-6-11(13)16/h1-4,7H,5-6H2
InChIKeyVHYRHFNOWKMCHQ-UHFFFAOYSA-N
XLogP0.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate (CID 4126130) is (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate is O=Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate?
The InChIKey is VHYRHFNOWKMCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-7-8-1-3-9(4-2-8)12(17)18-13-10(15)5-6-11(13)16/h1-4,7H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate?
(2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate has a molecular weight of 247.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-formylbenzoate is sourced from PubChem (CID 4126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).