8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane

C15H19N3O4 — CID 19045555

IUPAC8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILES[O-][n+]1onc2cc(CCN3CCC4(CC3)OCCO4)ccc21
InChIInChI=1S/C15H19N3O4/c19-18-14-2-1-12(11-13(14)16-22-18)3-6-17-7-4-15(5-8-17)20-9-10-21-15/h1-2,11H,3-10H2
InChIKeyDULJSGSRYVPENY-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.84
Rot. Bonds3

About 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 19045555) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID19045555
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILES[O-][n+]1onc2cc(CCN3CCC4(CC3)OCCO4)ccc21
InChIInChI=1S/C15H19N3O4/c19-18-14-2-1-12(11-13(14)16-22-18)3-6-17-7-4-15(5-8-17)20-9-10-21-15/h1-2,11H,3-10H2
InChIKeyDULJSGSRYVPENY-UHFFFAOYSA-N
XLogP0.84
TPSA74.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 19045555) is 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane is [O-][n+]1onc2cc(CCN3CCC4(CC3)OCCO4)ccc21.
What is the InChIKey of 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is DULJSGSRYVPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-18-14-2-1-12(11-13(14)16-22-18)3-6-17-7-4-15(5-8-17)20-9-10-21-15/h1-2,11H,3-10H2.
What are the key properties of 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 305.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 19045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).