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

C11H12ClNO — CID 15230914

IUPAC5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2c(Cl)cccc2C=[N+]1[O-]
InChIInChI=1S/C11H12ClNO/c1-11(2)6-9-8(7-13(11)14)4-3-5-10(9)12/h3-5,7H,6H2,1-2H3
InChIKeyBLRXELABUAQKGI-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.60
Rot. Bonds

About 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (PubChem CID 15230914) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
PubChem CID15230914
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2c(Cl)cccc2C=[N+]1[O-]
InChIInChI=1S/C11H12ClNO/c1-11(2)6-9-8(7-13(11)14)4-3-5-10(9)12/h3-5,7H,6H2,1-2H3
InChIKeyBLRXELABUAQKGI-UHFFFAOYSA-N
XLogP2.60
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.60
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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Launch Full Analysis

Related Compounds

Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 3073403
1-(3-Chlorophenyl)-3,4-dihydroisoquinoline
CID 10847715
7-chloro-2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
CID 10014978
6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
CID 10220467
7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
CID 15235223
8-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
CID 15285732
6-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
CID 15285733
1-(2-Chlorophenyl)-3,4-dihydroisoquinoline
CID 10490322
5-Chloro-8-fluoro-3,4-dihydroisoquinoline
CID 141197332
8-Chloro-6-fluoro-1-methyl-3,4-dihydroisoquinoline
CID 176359242
7-Chloro-3,4-dihydro-1-methylisoquinoline
CID 11095213
7-Chloro-3,4-dihydroisoquinoline
CID 19748121

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The IUPAC name of 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (CID 15230914) is 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is CC1(C)Cc2c(Cl)cccc2C=[N+]1[O-].
What is the InChIKey of 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The InChIKey is BLRXELABUAQKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-11(2)6-9-8(7-13(11)14)4-3-5-10(9)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium has a molecular weight of 209.68 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is sourced from PubChem (CID 15230914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).