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

C12H8N2O4 — CID 6422808

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H8N2O4/c13-7-8-1-3-9(4-2-8)12(17)18-14-10(15)5-6-11(14)16/h1-4H,5-6H2
InChIKeyCCMXELFRCBTHNV-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.78
Rot. Bonds2

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

(2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate (PubChem CID 6422808) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate
PubChem CID6422808
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H8N2O4/c13-7-8-1-3-9(4-2-8)12(17)18-14-10(15)5-6-11(14)16/h1-4H,5-6H2
InChIKeyCCMXELFRCBTHNV-UHFFFAOYSA-N
XLogP0.78
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyanobenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate (CID 6422808) is (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate is N#Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate?
The InChIKey is CCMXELFRCBTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c13-7-8-1-3-9(4-2-8)12(17)18-14-10(15)5-6-11(14)16/h1-4H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate?
(2,5-dioxopyrrolidin-1-yl) 4-cyanobenzoate has a molecular weight of 244.21 g/mol, XLogP of 0.78, 2 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-cyanobenzoate is sourced from PubChem (CID 6422808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).