2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid

C13H13NO4 — CID 54905077

IUPAC2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
SMILESCC1CC(=O)N(c2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C13H13NO4/c1-8-6-11(15)14(13(8)18)10-4-2-9(3-5-10)7-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyFYFGDOOSXVIONM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.21
Rot. Bonds3

About 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid

2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid (PubChem CID 54905077) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
PubChem CID54905077
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
SMILESCC1CC(=O)N(c2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C13H13NO4/c1-8-6-11(15)14(13(8)18)10-4-2-9(3-5-10)7-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyFYFGDOOSXVIONM-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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Related Compounds

3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]pyrrolidine-2,5-dione
CID 126704529
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid
CID 105345382
3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 104501884
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7829632
3-methyl-1-(4-propylphenyl)pyrrolidine-2,5-dione;nonane
CID 163496658
2-[4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43827298
2-methyl-N-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]propanamide
CID 121480765
2-[4-[3-(2,6-dichloroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860803
2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860790
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 61037053

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid (CID 54905077) is 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid is CC1CC(=O)N(c2ccc(CC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The InChIKey is FYFGDOOSXVIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-6-11(15)14(13(8)18)10-4-2-9(3-5-10)7-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
2-[4-(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-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 54905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).