6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C11H12NO2+ — CID 3397945

IUPAC6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESC[N+]1=Cc2cc3c(cc2CC1)OCO3
InChIInChI=1S/C11H12NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-6H,2-3,7H2,1H3/q+1
InChIKeyLGDCROILDUSHQX-UHFFFAOYSA-N
MW190.22 g/mol
LogP1.03
Rot. Bonds

About 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 3397945) has the molecular formula C11H12NO2+ and a molecular weight of 190.22 g/mol. Its IUPAC name is 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID3397945
Molecular FormulaC11H12NO2+
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESC[N+]1=Cc2cc3c(cc2CC1)OCO3
InChIInChI=1S/C11H12NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-6H,2-3,7H2,1H3/q+1
InChIKeyLGDCROILDUSHQX-UHFFFAOYSA-N
XLogP1.03
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 51.03
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 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 3397945) is 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is C[N+]1=Cc2cc3c(cc2CC1)OCO3.
What is the InChIKey of 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is LGDCROILDUSHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-6H,2-3,7H2,1H3/q+1.
What are the key properties of 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 190.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 3397945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).