8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione

C6H5NO4 — CID 87481764

IUPAC8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione
SMILESO=C1CCC23OC2(O3)C(=O)N1
InChIInChI=1S/C6H5NO4/c8-3-1-2-5-6(10-5,11-5)4(9)7-3/h1-2H2,(H,7,8,9)
InChIKeyJIMQUXFZRUVURA-UHFFFAOYSA-N
MW155.11 g/mol
LogP-1.12
Rot. Bonds

About 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione

8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione (PubChem CID 87481764) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione.

Molecular Properties

Compound Name8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione
PubChem CID87481764
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione
SMILESO=C1CCC23OC2(O3)C(=O)N1
InChIInChI=1S/C6H5NO4/c8-3-1-2-5-6(10-5,11-5)4(9)7-3/h1-2H2,(H,7,8,9)
InChIKeyJIMQUXFZRUVURA-UHFFFAOYSA-N
XLogP-1.12
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione?
The IUPAC name of 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione (CID 87481764) is 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione.
What is the SMILES notation for 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione?
The canonical SMILES for 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione is O=C1CCC23OC2(O3)C(=O)N1.
What is the InChIKey of 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione?
The InChIKey is JIMQUXFZRUVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-3-1-2-5-6(10-5,11-5)4(9)7-3/h1-2H2,(H,7,8,9).
What are the key properties of 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione?
8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione has a molecular weight of 155.11 g/mol, XLogP of -1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dioxa-3-azatricyclo[5.1.1.01,7]nonane-2,4-dione is sourced from PubChem (CID 87481764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).