2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]

C13H15NO2 — CID 10488966

IUPAC2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]
SMILES[O-][N+]1=Cc2ccccc2CC12CCOCC2
InChIInChI=1S/C13H15NO2/c15-14-10-12-4-2-1-3-11(12)9-13(14)5-7-16-8-6-13/h1-4,10H,5-9H2
InChIKeyIXAUOFFTEQWJSV-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.72
Rot. Bonds

About 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]

2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane] (PubChem CID 10488966) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane].

Molecular Properties

Compound Name2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]
PubChem CID10488966
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]
SMILES[O-][N+]1=Cc2ccccc2CC12CCOCC2
InChIInChI=1S/C13H15NO2/c15-14-10-12-4-2-1-3-11(12)9-13(14)5-7-16-8-6-13/h1-4,10H,5-9H2
InChIKeyIXAUOFFTEQWJSV-UHFFFAOYSA-N
XLogP1.72
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]?
The IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane] (CID 10488966) is 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane].
What is the SMILES notation for 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]?
The canonical SMILES for 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane] is [O-][N+]1=Cc2ccccc2CC12CCOCC2.
What is the InChIKey of 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]?
The InChIKey is IXAUOFFTEQWJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-14-10-12-4-2-1-3-11(12)9-13(14)5-7-16-8-6-13/h1-4,10H,5-9H2.
What are the key properties of 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]?
2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane] has a molecular weight of 217.27 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane] is sourced from PubChem (CID 10488966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).