7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione

C14H13NO4 — CID 73013667

IUPAC7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione
SMILESO=C1CC2(OCCC2=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H13NO4/c16-11-6-7-19-14(11)8-12(17)15(13(14)18)9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyKANSJQXUGYWTEZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.67
Rot. Bonds2

About 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione

7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione (PubChem CID 73013667) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione.

Molecular Properties

Compound Name7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione
PubChem CID73013667
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione
SMILESO=C1CC2(OCCC2=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H13NO4/c16-11-6-7-19-14(11)8-12(17)15(13(14)18)9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyKANSJQXUGYWTEZ-UHFFFAOYSA-N
XLogP0.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
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 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione?
The IUPAC name of 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione (CID 73013667) is 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione.
What is the SMILES notation for 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione?
The canonical SMILES for 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione is O=C1CC2(OCCC2=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione?
The InChIKey is KANSJQXUGYWTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-11-6-7-19-14(11)8-12(17)15(13(14)18)9-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione?
7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione has a molecular weight of 259.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione is sourced from PubChem (CID 73013667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).