(2,5-dioxopyrrol-3-yl) benzoate

C11H7NO4 — CID 70270981

IUPAC(2,5-dioxopyrrol-3-yl) benzoate
SMILESO=C1C=C(OC(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C11H7NO4/c13-9-6-8(10(14)12-9)16-11(15)7-4-2-1-3-5-7/h1-6H,(H,12,13,14)
InChIKeyMSIDBYCYJDDHDI-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.38
Rot. Bonds2

About (2,5-dioxopyrrol-3-yl) benzoate

(2,5-dioxopyrrol-3-yl) benzoate (PubChem CID 70270981) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is (2,5-dioxopyrrol-3-yl) benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-3-yl) benzoate
PubChem CID70270981
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name(2,5-dioxopyrrol-3-yl) benzoate
SMILESO=C1C=C(OC(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C11H7NO4/c13-9-6-8(10(14)12-9)16-11(15)7-4-2-1-3-5-7/h1-6H,(H,12,13,14)
InChIKeyMSIDBYCYJDDHDI-UHFFFAOYSA-N
XLogP0.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-oxoinden-1-yl) benzoate
CID 134124158
3-benzoylpyrrole-2,5-dione
CID 154096189
(5-oxo-1,2-dihydropyrrol-3-yl) benzoate
CID 15270201
(2,4-dioxo-1H-pyrimidin-5-yl) benzoate
CID 154115607
(5E)-4-methoxy-5-[methoxy(phenyl)methylidene]pyrrol-2-one
CID 6367350
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate
CID 57414043
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-3-yl) benzoate?
The IUPAC name of (2,5-dioxopyrrol-3-yl) benzoate (CID 70270981) is (2,5-dioxopyrrol-3-yl) benzoate.
What is the SMILES notation for (2,5-dioxopyrrol-3-yl) benzoate?
The canonical SMILES for (2,5-dioxopyrrol-3-yl) benzoate is O=C1C=C(OC(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of (2,5-dioxopyrrol-3-yl) benzoate?
The InChIKey is MSIDBYCYJDDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4/c13-9-6-8(10(14)12-9)16-11(15)7-4-2-1-3-5-7/h1-6H,(H,12,13,14).
What are the key properties of (2,5-dioxopyrrol-3-yl) benzoate?
(2,5-dioxopyrrol-3-yl) benzoate has a molecular weight of 217.18 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-3-yl) benzoate is sourced from PubChem (CID 70270981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).