8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

C10H13BrNO2+ — CID 7055361

IUPAC8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILESCOc1cc2c(c(Br)c1O)C[NH2+]CC2
InChIInChI=1S/C10H12BrNO2/c1-14-8-4-6-2-3-12-5-7(6)9(11)10(8)13/h4,12-13H,2-3,5H2,1H3/p+1
InChIKeyWEYGYSPOSHISSP-UHFFFAOYSA-O
MW259.12 g/mol
LogP0.78
Rot. Bonds1

About 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol (PubChem CID 7055361) has the molecular formula C10H13BrNO2+ and a molecular weight of 259.12 g/mol. Its IUPAC name is 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol.

Molecular Properties

Compound Name8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
PubChem CID7055361
Molecular FormulaC10H13BrNO2+
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILESCOc1cc2c(c(Br)c1O)C[NH2+]CC2
InChIInChI=1S/C10H12BrNO2/c1-14-8-4-6-2-3-12-5-7(6)9(11)10(8)13/h4,12-13H,2-3,5H2,1H3/p+1
InChIKeyWEYGYSPOSHISSP-UHFFFAOYSA-O
XLogP0.78
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol?
The IUPAC name of 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol (CID 7055361) is 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol.
What is the SMILES notation for 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol?
The canonical SMILES for 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol is COc1cc2c(c(Br)c1O)C[NH2+]CC2.
What is the InChIKey of 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol?
The InChIKey is WEYGYSPOSHISSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12BrNO2/c1-14-8-4-6-2-3-12-5-7(6)9(11)10(8)13/h4,12-13H,2-3,5H2,1H3/p+1.
What are the key properties of 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol?
8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol has a molecular weight of 259.12 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol is sourced from PubChem (CID 7055361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).