phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C17H13NO4 — CID 873004

IUPACphenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C17H13NO4/c19-15-9-10-16(20)18(15)13-6-4-5-12(11-13)17(21)22-14-7-2-1-3-8-14/h1-8,11H,9-10H2
InChIKeyNJGBTZWLSFNSCZ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.56
Rot. Bonds3

About phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 873004) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namephenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID873004
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namephenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C17H13NO4/c19-15-9-10-16(20)18(15)13-6-4-5-12(11-13)17(21)22-14-7-2-1-3-8-14/h1-8,11H,9-10H2
InChIKeyNJGBTZWLSFNSCZ-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 873004) is phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is NJGBTZWLSFNSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15-9-10-16(20)18(15)13-6-4-5-12(11-13)17(21)22-14-7-2-1-3-8-14/h1-8,11H,9-10H2.
What are the key properties of phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 295.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 873004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).