1-azaspiro[2.5]octane-4,6-dione

C7H9NO2 — CID 175887547

IUPAC1-azaspiro[2.5]octane-4,6-dione
SMILESO=C1CCC2(CN2)C(=O)C1
InChIInChI=1S/C7H9NO2/c9-5-1-2-7(4-8-7)6(10)3-5/h8H,1-4H2
InChIKeyOPMGSSYZRNONIS-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.35
Rot. Bonds

About 1-azaspiro[2.5]octane-4,6-dione

1-azaspiro[2.5]octane-4,6-dione (PubChem CID 175887547) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 1-azaspiro[2.5]octane-4,6-dione.

Molecular Properties

Compound Name1-azaspiro[2.5]octane-4,6-dione
PubChem CID175887547
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name1-azaspiro[2.5]octane-4,6-dione
SMILESO=C1CCC2(CN2)C(=O)C1
InChIInChI=1S/C7H9NO2/c9-5-1-2-7(4-8-7)6(10)3-5/h8H,1-4H2
InChIKeyOPMGSSYZRNONIS-UHFFFAOYSA-N
XLogP-0.35
TPSA56.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azaspiro[2.5]octane-4,6-dione?
The IUPAC name of 1-azaspiro[2.5]octane-4,6-dione (CID 175887547) is 1-azaspiro[2.5]octane-4,6-dione.
What is the SMILES notation for 1-azaspiro[2.5]octane-4,6-dione?
The canonical SMILES for 1-azaspiro[2.5]octane-4,6-dione is O=C1CCC2(CN2)C(=O)C1.
What is the InChIKey of 1-azaspiro[2.5]octane-4,6-dione?
The InChIKey is OPMGSSYZRNONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-5-1-2-7(4-8-7)6(10)3-5/h8H,1-4H2.
What are the key properties of 1-azaspiro[2.5]octane-4,6-dione?
1-azaspiro[2.5]octane-4,6-dione has a molecular weight of 139.15 g/mol, XLogP of -0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azaspiro[2.5]octane-4,6-dione is sourced from PubChem (CID 175887547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).