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

C12H11NO4 — CID 6422404

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO4/c1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15/h2-5H,6-7H2,1H3
InChIKeySTJGCFDYPNABQG-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.22
Rot. Bonds2

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

(2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate (PubChem CID 6422404) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate
PubChem CID6422404
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO4/c1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15/h2-5H,6-7H2,1H3
InChIKeySTJGCFDYPNABQG-UHFFFAOYSA-N
XLogP1.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylbenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate (CID 6422404) is (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate is Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate?
The InChIKey is STJGCFDYPNABQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15/h2-5H,6-7H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate?
(2,5-dioxopyrrolidin-1-yl) 4-methylbenzoate has a molecular weight of 233.22 g/mol, XLogP of 1.22, 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) 4-methylbenzoate is sourced from PubChem (CID 6422404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).