3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid

C12H12N2O4 — CID 65298233

IUPAC3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid
SMILESCC1(C)CC(=O)N(c2cnccc2C(=O)O)C1=O
InChIInChI=1S/C12H12N2O4/c1-12(2)5-9(15)14(11(12)18)8-6-13-4-3-7(8)10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyQONHWNCTGIAQGQ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.07
Rot. Bonds2

About 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid

3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid (PubChem CID 65298233) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid
PubChem CID65298233
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid
SMILESCC1(C)CC(=O)N(c2cnccc2C(=O)O)C1=O
InChIInChI=1S/C12H12N2O4/c1-12(2)5-9(15)14(11(12)18)8-6-13-4-3-7(8)10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyQONHWNCTGIAQGQ-UHFFFAOYSA-N
XLogP1.07
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.07
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-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid (CID 65298233) is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid is CC1(C)CC(=O)N(c2cnccc2C(=O)O)C1=O.
What is the InChIKey of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is QONHWNCTGIAQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(2)5-9(15)14(11(12)18)8-6-13-4-3-7(8)10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid?
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 65298233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).