5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

C10H12ClNO2 — CID 27012

IUPAC5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILES[Cl-].c1c2c(cc3c1OCO3)C[NH2+]CC2
InChIInChI=1S/C10H11NO2.ClH/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10;/h3-4,11H,1-2,5-6H2;1H
InChIKeyDOJLHSBHORQYDE-UHFFFAOYSA-N
MW213.66 g/mol
LogP-2.96
Rot. Bonds

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

5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (PubChem CID 27012) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
PubChem CID27012
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
SMILES[Cl-].c1c2c(cc3c1OCO3)C[NH2+]CC2
InChIInChI=1S/C10H11NO2.ClH/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10;/h3-4,11H,1-2,5-6H2;1H
InChIKeyDOJLHSBHORQYDE-UHFFFAOYSA-N
XLogP-2.96
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The IUPAC name of 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride (CID 27012) is 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride.
What is the SMILES notation for 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The canonical SMILES for 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride is [Cl-].c1c2c(cc3c1OCO3)C[NH2+]CC2.
What is the InChIKey of 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
The InChIKey is DOJLHSBHORQYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10;/h3-4,11H,1-2,5-6H2;1H.
What are the key properties of 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride?
5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride has a molecular weight of 213.66 g/mol, XLogP of -2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride is sourced from PubChem (CID 27012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).