4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C13H15NO4 — CID 139917274

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C13H15NO4/c15-9-1-2-10(16)14(9)8-12-3-5-13(7-12,6-4-12)11(17)18/h1-2H,3-8H2,(H,17,18)
InChIKeyGEFQUELTGNRWFU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.95
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 139917274) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID139917274
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C13H15NO4/c15-9-1-2-10(16)14(9)8-12-3-5-13(7-12,6-4-12)11(17)18/h1-2H,3-8H2,(H,17,18)
InChIKeyGEFQUELTGNRWFU-UHFFFAOYSA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.95
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 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 139917274) is 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is O=C1C=CC(=O)N1CC12CCC(C(=O)O)(CC1)C2.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is GEFQUELTGNRWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-9-1-2-10(16)14(9)8-12-3-5-13(7-12,6-4-12)11(17)18/h1-2H,3-8H2,(H,17,18).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 139917274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).