2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one

C14H15NO2 — CID 3075494

IUPAC2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one
SMILESO=C1c2ccccc2C=[N+]([O-])C12CCCCC2
InChIInChI=1S/C14H15NO2/c16-13-12-7-3-2-6-11(12)10-15(17)14(13)8-4-1-5-9-14/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeyHECGQJCOUCGIMN-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.52
Rot. Bonds

About 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one

2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one (PubChem CID 3075494) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one.

Molecular Properties

Compound Name2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one
PubChem CID3075494
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one
SMILESO=C1c2ccccc2C=[N+]([O-])C12CCCCC2
InChIInChI=1S/C14H15NO2/c16-13-12-7-3-2-6-11(12)10-15(17)14(13)8-4-1-5-9-14/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeyHECGQJCOUCGIMN-UHFFFAOYSA-N
XLogP2.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.52
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[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one?
The IUPAC name of 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one (CID 3075494) is 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one.
What is the SMILES notation for 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one?
The canonical SMILES for 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one is O=C1c2ccccc2C=[N+]([O-])C12CCCCC2.
What is the InChIKey of 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one?
The InChIKey is HECGQJCOUCGIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13-12-7-3-2-6-11(12)10-15(17)14(13)8-4-1-5-9-14/h2-3,6-7,10H,1,4-5,8-9H2.
What are the key properties of 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one?
2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one has a molecular weight of 229.28 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one is sourced from PubChem (CID 3075494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).