5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C13H14BrNO6 — CID 4607782

IUPAC5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C(N1C(=O)CCC1=O)C2Br
InChIInChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21)
InChIKeyDGUWCGCSFBDQTL-UHFFFAOYSA-N
MW360.16 g/mol
LogP0.32
Rot. Bonds3

About 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 4607782) has the molecular formula C13H14BrNO6 and a molecular weight of 360.16 g/mol. Its IUPAC name is 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID4607782
Molecular FormulaC13H14BrNO6
Molecular Weight360.16 g/mol
Exact Mass359.00
IUPAC Name5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C(N1C(=O)CCC1=O)C2Br
InChIInChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21)
InChIKeyDGUWCGCSFBDQTL-UHFFFAOYSA-N
XLogP0.32
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 4607782) is 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)C1C2CC(C1C(=O)O)C(N1C(=O)CCC1=O)C2Br.
What is the InChIKey of 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is DGUWCGCSFBDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21).
What are the key properties of 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 360.16 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 4607782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).