3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

C7H8N2O4 — CID 84659402

IUPAC3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C1NC2(C(=O)O)CCC1NC2=O
InChIInChI=1S/C7H8N2O4/c10-4-3-1-2-7(9-4,6(12)13)5(11)8-3/h3H,1-2H2,(H,8,11)(H,9,10)(H,12,13)
InChIKeyANTYKGSWWMUWHE-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.78
Rot. Bonds1

About 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 84659402) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID84659402
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C1NC2(C(=O)O)CCC1NC2=O
InChIInChI=1S/C7H8N2O4/c10-4-3-1-2-7(9-4,6(12)13)5(11)8-3/h3H,1-2H2,(H,8,11)(H,9,10)(H,12,13)
InChIKeyANTYKGSWWMUWHE-UHFFFAOYSA-N
XLogP-1.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 84659402) is 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is O=C1NC2(C(=O)O)CCC1NC2=O.
What is the InChIKey of 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is ANTYKGSWWMUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-4-3-1-2-7(9-4,6(12)13)5(11)8-3/h3H,1-2H2,(H,8,11)(H,9,10)(H,12,13).
What are the key properties of 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 84659402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).