3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

C11H13NO — CID 3073403

IUPAC3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2ccccc2C=[N+]1[O-]
InChIInChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3
InChIKeyQBKAFPLMDWRACW-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.95
Rot. Bonds

About 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (PubChem CID 3073403) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.

Molecular Properties

Compound Name3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
PubChem CID3073403
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2ccccc2C=[N+]1[O-]
InChIInChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3
InChIKeyQBKAFPLMDWRACW-UHFFFAOYSA-N
XLogP1.95
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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?
The IUPAC name of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (CID 3073403) is 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.
What is the SMILES notation for 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The canonical SMILES for 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is CC1(C)Cc2ccccc2C=[N+]1[O-].
What is the InChIKey of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The InChIKey is QBKAFPLMDWRACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium has a molecular weight of 175.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is sourced from PubChem (CID 3073403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).