3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone

C9H8N2O4 — CID 71358860

IUPAC3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone
SMILESO=C1NC(=O)C23CCCC12C(=O)NC3=O
InChIInChI=1S/C9H8N2O4/c12-4-8-2-1-3-9(8,6(14)10-4)7(15)11-5(8)13/h1-3H2,(H,10,12,14)(H,11,13,15)
InChIKeyYKVOUQFSWYXRSC-UHFFFAOYSA-N
MW208.17 g/mol
LogP-1.54
Rot. Bonds

About 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone

3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone (PubChem CID 71358860) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone.

Molecular Properties

Compound Name3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone
PubChem CID71358860
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone
SMILESO=C1NC(=O)C23CCCC12C(=O)NC3=O
InChIInChI=1S/C9H8N2O4/c12-4-8-2-1-3-9(8,6(14)10-4)7(15)11-5(8)13/h1-3H2,(H,10,12,14)(H,11,13,15)
InChIKeyYKVOUQFSWYXRSC-UHFFFAOYSA-N
XLogP-1.54
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone?
The IUPAC name of 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone (CID 71358860) is 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone.
What is the SMILES notation for 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone?
The canonical SMILES for 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone is O=C1NC(=O)C23CCCC12C(=O)NC3=O.
What is the InChIKey of 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone?
The InChIKey is YKVOUQFSWYXRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-4-8-2-1-3-9(8,6(14)10-4)7(15)11-5(8)13/h1-3H2,(H,10,12,14)(H,11,13,15).
What are the key properties of 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone?
3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone has a molecular weight of 208.17 g/mol, XLogP of -1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone is sourced from PubChem (CID 71358860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).