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

C11H13NO2 — CID 3075488

IUPAC3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol
SMILESCC1(C)C(O)c2ccccc2C=[N+]1[O-]
InChIInChI=1S/C11H13NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7,10,13H,1-2H3
InChIKeyKDBJLPJKUYFPPC-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.44
Rot. Bonds

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

3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol (PubChem CID 3075488) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol.

Molecular Properties

Compound Name3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol
PubChem CID3075488
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol
SMILESCC1(C)C(O)c2ccccc2C=[N+]1[O-]
InChIInChI=1S/C11H13NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7,10,13H,1-2H3
InChIKeyKDBJLPJKUYFPPC-UHFFFAOYSA-N
XLogP1.44
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-yl) acetate
CID 3075491
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol
CID 3075489
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol
CID 3075493
(E)-2-(Benzylideneamino)-1-phenylethanol
CID 2841414
2-(Benzylideneamino)-1-phenyl-1-propanol
CID 3342267
4-Hydroxy-3,4-dihydroisoquinoline
CID 129671778
(1R)-2,2,2-trifluoro-1-(1-methyl-3,4-dihydroisoquinolin-5-yl)ethanol
CID 141485704
[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
CID 102481309
1-(alpha-Hydroxybenzyl)-3,4-dihydroisoquinoline
CID 129761855
2-Hydroxy-1-naphthylidene-2-hydroxyethylamine
CID 129838238
(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol
CID 130958218
N-(1-hydroxy-2-methyl-1-phenylpropan-2-yl)methanimine oxide
CID 134892168

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol?
The IUPAC name of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol (CID 3075488) is 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol.
What is the SMILES notation for 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol?
The canonical SMILES for 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol is CC1(C)C(O)c2ccccc2C=[N+]1[O-].
What is the InChIKey of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol?
The InChIKey is KDBJLPJKUYFPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7,10,13H,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol?
3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol has a molecular weight of 191.23 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol is sourced from PubChem (CID 3075488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).