2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid

C13H13NO4 — CID 65345446

IUPAC2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
SMILESCC1CC(=O)N(c2cccc(CC(=O)O)c2)C1=O
InChIInChI=1S/C13H13NO4/c1-8-5-11(15)14(13(8)18)10-4-2-3-9(6-10)7-12(16)17/h2-4,6,8H,5,7H2,1H3,(H,16,17)
InChIKeySWKZHDLWJJPFIY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.21
Rot. Bonds3

About 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid

2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid (PubChem CID 65345446) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
PubChem CID65345446
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
SMILESCC1CC(=O)N(c2cccc(CC(=O)O)c2)C1=O
InChIInChI=1S/C13H13NO4/c1-8-5-11(15)14(13(8)18)10-4-2-3-9(6-10)7-12(16)17/h2-4,6,8H,5,7H2,1H3,(H,16,17)
InChIKeySWKZHDLWJJPFIY-UHFFFAOYSA-N
XLogP1.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.21
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 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid (CID 65345446) is 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid is CC1CC(=O)N(c2cccc(CC(=O)O)c2)C1=O.
What is the InChIKey of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The InChIKey is SWKZHDLWJJPFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-5-11(15)14(13(8)18)10-4-2-3-9(6-10)7-12(16)17/h2-4,6,8H,5,7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 65345446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).