4-tert-butyl-2-oxidoisoquinolin-2-ium

C13H15NO — CID 90244361

IUPAC4-tert-butyl-2-oxidoisoquinolin-2-ium
SMILESCC(C)(C)c1c[n+]([O-])cc2ccccc12
InChIInChI=1S/C13H15NO/c1-13(2,3)12-9-14(15)8-10-6-4-5-7-11(10)12/h4-9H,1-3H3
InChIKeyMCZCHCGNZVCQHN-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.77
Rot. Bonds

About 4-tert-butyl-2-oxidoisoquinolin-2-ium

4-tert-butyl-2-oxidoisoquinolin-2-ium (PubChem CID 90244361) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-tert-butyl-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name4-tert-butyl-2-oxidoisoquinolin-2-ium
PubChem CID90244361
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-tert-butyl-2-oxidoisoquinolin-2-ium
SMILESCC(C)(C)c1c[n+]([O-])cc2ccccc12
InChIInChI=1S/C13H15NO/c1-13(2,3)12-9-14(15)8-10-6-4-5-7-11(10)12/h4-9H,1-3H3
InChIKeyMCZCHCGNZVCQHN-UHFFFAOYSA-N
XLogP2.77
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-oxidoisoquinolin-2-ium?
The IUPAC name of 4-tert-butyl-2-oxidoisoquinolin-2-ium (CID 90244361) is 4-tert-butyl-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 4-tert-butyl-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 4-tert-butyl-2-oxidoisoquinolin-2-ium is CC(C)(C)c1c[n+]([O-])cc2ccccc12.
What is the InChIKey of 4-tert-butyl-2-oxidoisoquinolin-2-ium?
The InChIKey is MCZCHCGNZVCQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)12-9-14(15)8-10-6-4-5-7-11(10)12/h4-9H,1-3H3.
What are the key properties of 4-tert-butyl-2-oxidoisoquinolin-2-ium?
4-tert-butyl-2-oxidoisoquinolin-2-ium has a molecular weight of 201.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 90244361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).