5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid

C14H15NO4 — CID 65298280

IUPAC5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(C)(C)C2=O)cc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-8-4-5-9(6-10(8)12(17)18)15-11(16)7-14(2,3)13(15)19/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyGLEQNRSUFAUYQH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.98
Rot. Bonds2

About 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid

5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid (PubChem CID 65298280) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
PubChem CID65298280
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(C)(C)C2=O)cc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-8-4-5-9(6-10(8)12(17)18)15-11(16)7-14(2,3)13(15)19/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyGLEQNRSUFAUYQH-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.98
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 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid (CID 65298280) is 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid is Cc1ccc(N2C(=O)CC(C)(C)C2=O)cc1C(=O)O.
What is the InChIKey of 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The InChIKey is GLEQNRSUFAUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8-4-5-9(6-10(8)12(17)18)15-11(16)7-14(2,3)13(15)19/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 65298280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).