5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid

C12H12N2O4 — CID 81098760

IUPAC5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccc(C(=O)O)nc2)C1=O
InChIInChI=1S/C12H12N2O4/c1-7-4-10(15)14(11(7)16)6-8-2-3-9(12(17)18)13-5-8/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyPTJJFHAHEJVDCZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.67
Rot. Bonds3

About 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid

5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 81098760) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
PubChem CID81098760
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCC1CC(=O)N(Cc2ccc(C(=O)O)nc2)C1=O
InChIInChI=1S/C12H12N2O4/c1-7-4-10(15)14(11(7)16)6-8-2-3-9(12(17)18)13-5-8/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyPTJJFHAHEJVDCZ-UHFFFAOYSA-N
XLogP0.67
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.67
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 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid (CID 81098760) is 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid is CC1CC(=O)N(Cc2ccc(C(=O)O)nc2)C1=O.
What is the InChIKey of 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is PTJJFHAHEJVDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-4-10(15)14(11(7)16)6-8-2-3-9(12(17)18)13-5-8/h2-3,5,7H,4,6H2,1H3,(H,17,18).
What are the key properties of 5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid?
5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 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)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81098760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).