5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

C13H11NO6 — CID 61037053

IUPAC5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESCC1CC(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1=O
InChIInChI=1S/C13H11NO6/c1-6-2-10(15)14(11(6)16)9-4-7(12(17)18)3-8(5-9)13(19)20/h3-6H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyJZJSGTVJLJSTMZ-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.98
Rot. Bonds3

About 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 61037053) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID61037053
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESCC1CC(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1=O
InChIInChI=1S/C13H11NO6/c1-6-2-10(15)14(11(6)16)9-4-7(12(17)18)3-8(5-9)13(19)20/h3-6H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyJZJSGTVJLJSTMZ-UHFFFAOYSA-N
XLogP0.98
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
1-(3,5-diaminophenyl)-3-methylpyrrolidine-2,5-dione
CID 70669514
4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7829632
5-[3-(2-ethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861105
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid
CID 2832551
3-methyl-5-(3-methyl-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 61037559
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid
CID 79530261
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (CID 61037053) is 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is CC1CC(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1=O.
What is the InChIKey of 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is JZJSGTVJLJSTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-6-2-10(15)14(11(6)16)9-4-7(12(17)18)3-8(5-9)13(19)20/h3-6H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 61037053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).