phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate

C12H9NO5 — CID 166696434

IUPACphenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate
SMILESO=C(Oc1ccccc1)C(=O)C1C(=O)CNC1=O
InChIInChI=1S/C12H9NO5/c14-8-6-13-11(16)9(8)10(15)12(17)18-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,16)
InChIKeyXLRIHRWSCRJMQM-UHFFFAOYSA-N
MW247.21 g/mol
LogP-0.52
Rot. Bonds3

About phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate

phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate (PubChem CID 166696434) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namephenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate
PubChem CID166696434
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Namephenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate
SMILESO=C(Oc1ccccc1)C(=O)C1C(=O)CNC1=O
InChIInChI=1S/C12H9NO5/c14-8-6-13-11(16)9(8)10(15)12(17)18-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,16)
InChIKeyXLRIHRWSCRJMQM-UHFFFAOYSA-N
XLogP-0.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl oxalate;ethane
CID 162013592
2-O-chloro 1-O-phenyl oxalate
CID 54251565
phenyl 2-phenoxyprop-2-enoate
CID 141223374
diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate
CID 87196499
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl 2,3-dioxobutanoate
CID 125499632
phenoxycarbonylboronic acid
CID 67066980
diphenyl 2-cyclopentylpropanedioate
CID 102478722
2-oxo-2-phenoxyacetate;bis(tetraphenylphosphanium);chloride
CID 160982735
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
phenyl 2-oxo-3-phenylpropanoate
CID 57172801
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate?
The IUPAC name of phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate (CID 166696434) is phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate.
What is the SMILES notation for phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate?
The canonical SMILES for phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate is O=C(Oc1ccccc1)C(=O)C1C(=O)CNC1=O.
What is the InChIKey of phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate?
The InChIKey is XLRIHRWSCRJMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-8-6-13-11(16)9(8)10(15)12(17)18-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,16).
What are the key properties of phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate?
phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate has a molecular weight of 247.21 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate is sourced from PubChem (CID 166696434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).