3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione

C7H9NO3 — CID 150199499

IUPAC3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1OC(=O)C2CCCC1N2
InChIInChI=1S/C7H9NO3/c9-6-4-2-1-3-5(8-4)7(10)11-6/h4-5,8H,1-3H2
InChIKeyFPDXSRJDCFKWKU-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.42
Rot. Bonds

About 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione

3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 150199499) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID150199499
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1OC(=O)C2CCCC1N2
InChIInChI=1S/C7H9NO3/c9-6-4-2-1-3-5(8-4)7(10)11-6/h4-5,8H,1-3H2
InChIKeyFPDXSRJDCFKWKU-UHFFFAOYSA-N
XLogP-0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione (CID 150199499) is 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione is O=C1OC(=O)C2CCCC1N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is FPDXSRJDCFKWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c9-6-4-2-1-3-5(8-4)7(10)11-6/h4-5,8H,1-3H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione?
3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 155.15 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 150199499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).