6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

C11H11Cl2NO — CID 10220467

IUPAC6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2cc(Cl)cc(Cl)c2C=[N+]1[O-]
InChIInChI=1S/C11H11Cl2NO/c1-11(2)5-7-3-8(12)4-10(13)9(7)6-14(11)15/h3-4,6H,5H2,1-2H3
InChIKeyUCOILOQSCAMTST-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.26
Rot. Bonds

About 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (PubChem CID 10220467) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.

Molecular Properties

Compound Name6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
PubChem CID10220467
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2cc(Cl)cc(Cl)c2C=[N+]1[O-]
InChIInChI=1S/C11H11Cl2NO/c1-11(2)5-7-3-8(12)4-10(13)9(7)6-14(11)15/h3-4,6H,5H2,1-2H3
InChIKeyUCOILOQSCAMTST-UHFFFAOYSA-N
XLogP3.26
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 53.26
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 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The IUPAC name of 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (CID 10220467) is 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.
What is the SMILES notation for 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The canonical SMILES for 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is CC1(C)Cc2cc(Cl)cc(Cl)c2C=[N+]1[O-].
What is the InChIKey of 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The InChIKey is UCOILOQSCAMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-11(2)5-7-3-8(12)4-10(13)9(7)6-14(11)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium has a molecular weight of 244.12 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is sourced from PubChem (CID 10220467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).