3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid

C12H11NO5 — CID 63743437

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1C(=O)CCC1=O
InChIInChI=1S/C12H11NO5/c1-18-9-3-2-7(12(16)17)6-8(9)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyFPLVVQRUNZOHSU-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.05
Rot. Bonds3

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid (PubChem CID 63743437) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
PubChem CID63743437
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1C(=O)CCC1=O
InChIInChI=1S/C12H11NO5/c1-18-9-3-2-7(12(16)17)6-8(9)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyFPLVVQRUNZOHSU-UHFFFAOYSA-N
XLogP1.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid (CID 63743437) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid?
The InChIKey is FPLVVQRUNZOHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-18-9-3-2-7(12(16)17)6-8(9)13-10(14)4-5-11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid?
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 63743437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).