4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid

C12H9NO4 — CID 10704667

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyNJPOEIOWYQCHTH-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.81
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid

4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid (PubChem CID 10704667) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid
PubChem CID10704667
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyNJPOEIOWYQCHTH-UHFFFAOYSA-N
XLogP0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid (CID 10704667) is 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid?
The InChIKey is NJPOEIOWYQCHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid has a molecular weight of 231.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 10704667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).