(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate

C12H9N3O4 — CID 89373287

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
SMILESN#CNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H9N3O4/c13-7-14-9-3-1-8(2-4-9)12(18)19-15-10(16)5-6-11(15)17/h1-4,14H,5-6H2
InChIKeyBWVMSOJGVPAGDG-UHFFFAOYSA-N
MW259.22 g/mol
LogP0.80
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate (PubChem CID 89373287) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
PubChem CID89373287
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
SMILESN#CNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H9N3O4/c13-7-14-9-3-1-8(2-4-9)12(18)19-15-10(16)5-6-11(15)17/h1-4,14H,5-6H2
InChIKeyBWVMSOJGVPAGDG-UHFFFAOYSA-N
XLogP0.80
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
CID 131717889
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
CID 59431493
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-(thiophen-2-ylsulfonylamino)benzoate
CID 86641213
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate (CID 89373287) is (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate is N#CNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate?
The InChIKey is BWVMSOJGVPAGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c13-7-14-9-3-1-8(2-4-9)12(18)19-15-10(16)5-6-11(15)17/h1-4,14H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate has a molecular weight of 259.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate is sourced from PubChem (CID 89373287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).