3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one

C11H11NO2 — CID 3075490

IUPAC3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one
SMILESCC1(C)C(=O)c2ccccc2C=[N+]1[O-]
InChIInChI=1S/C11H11NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7H,1-2H3
InChIKeyDKFRIHPRWJJCHM-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.59
Rot. Bonds

About 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one

3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one (PubChem CID 3075490) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one.

Molecular Properties

Compound Name3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one
PubChem CID3075490
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one
SMILESCC1(C)C(=O)c2ccccc2C=[N+]1[O-]
InChIInChI=1S/C11H11NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7H,1-2H3
InChIKeyDKFRIHPRWJJCHM-UHFFFAOYSA-N
XLogP1.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.59
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 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one?
The IUPAC name of 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one (CID 3075490) is 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one.
What is the SMILES notation for 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one?
The canonical SMILES for 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one is CC1(C)C(=O)c2ccccc2C=[N+]1[O-].
What is the InChIKey of 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one?
The InChIKey is DKFRIHPRWJJCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7H,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one?
3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one has a molecular weight of 189.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one is sourced from PubChem (CID 3075490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).