5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione

C12H19NO3 — CID 163664676

IUPAC5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione
SMILESO=C1CCC2CCC(CCC(=O)N1O)CC2
InChIInChI=1S/C12H19NO3/c14-11-7-5-9-1-2-10(4-3-9)6-8-12(15)13(11)16/h9-10,16H,1-8H2
InChIKeyIXJICJQSEYYYLS-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.11
Rot. Bonds

About 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione

5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione (PubChem CID 163664676) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione
PubChem CID163664676
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione
SMILESO=C1CCC2CCC(CCC(=O)N1O)CC2
InChIInChI=1S/C12H19NO3/c14-11-7-5-9-1-2-10(4-3-9)6-8-12(15)13(11)16/h9-10,16H,1-8H2
InChIKeyIXJICJQSEYYYLS-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione?
The IUPAC name of 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione (CID 163664676) is 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione.
What is the SMILES notation for 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione?
The canonical SMILES for 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione is O=C1CCC2CCC(CCC(=O)N1O)CC2.
What is the InChIKey of 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione?
The InChIKey is IXJICJQSEYYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-11-7-5-9-1-2-10(4-3-9)6-8-12(15)13(11)16/h9-10,16H,1-8H2.
What are the key properties of 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione?
5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione has a molecular weight of 225.29 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-azabicyclo[7.2.2]tridecane-4,6-dione is sourced from PubChem (CID 163664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).