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

C8H10N2O4 — CID 84668054

IUPAC2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN1C(=O)C2CCC1(C(=O)O)C(=O)N2
InChIInChI=1S/C8H10N2O4/c1-10-5(11)4-2-3-8(10,7(13)14)6(12)9-4/h4H,2-3H2,1H3,(H,9,12)(H,13,14)
InChIKeyOEJBCKXNXKVLTA-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.44
Rot. Bonds1

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

2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 84668054) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID84668054
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN1C(=O)C2CCC1(C(=O)O)C(=O)N2
InChIInChI=1S/C8H10N2O4/c1-10-5(11)4-2-3-8(10,7(13)14)6(12)9-4/h4H,2-3H2,1H3,(H,9,12)(H,13,14)
InChIKeyOEJBCKXNXKVLTA-UHFFFAOYSA-N
XLogP-1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
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 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 84668054) is 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is CN1C(=O)C2CCC1(C(=O)O)C(=O)N2.
What is the InChIKey of 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is OEJBCKXNXKVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-10-5(11)4-2-3-8(10,7(13)14)6(12)9-4/h4H,2-3H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of -1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 84668054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).