(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate

C13H15NO3 — CID 3075491

IUPAC(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
SMILESCC(=O)OC1c2ccccc2C=[N+]([O-])C1(C)C
InChIInChI=1S/C13H15NO3/c1-9(15)17-12-11-7-5-4-6-10(11)8-14(16)13(12,2)3/h4-8,12H,1-3H3
InChIKeyQPOZZORBOCMGHT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.01
Rot. Bonds1

About (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate

(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate (PubChem CID 3075491) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
PubChem CID3075491
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
SMILESCC(=O)OC1c2ccccc2C=[N+]([O-])C1(C)C
InChIInChI=1S/C13H15NO3/c1-9(15)17-12-11-7-5-4-6-10(11)8-14(16)13(12,2)3/h4-8,12H,1-3H3
InChIKeyQPOZZORBOCMGHT-UHFFFAOYSA-N
XLogP2.01
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
The IUPAC name of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate (CID 3075491) is (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
The canonical SMILES for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate is CC(=O)OC1c2ccccc2C=[N+]([O-])C1(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
The InChIKey is QPOZZORBOCMGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)17-12-11-7-5-4-6-10(11)8-14(16)13(12,2)3/h4-8,12H,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate?
(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate has a molecular weight of 233.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate is sourced from PubChem (CID 3075491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).