8-bromo-1-methoxyisoquinoline

C10H8BrNO — CID 68697338

IUPAC8-bromo-1-methoxyisoquinoline
SMILESCOc1nccc2cccc(Br)c12
InChIInChI=1S/C10H8BrNO/c1-13-10-9-7(5-6-12-10)3-2-4-8(9)11/h2-6H,1H3
InChIKeyPSDXUQNRTQWSLD-UHFFFAOYSA-N
MW238.08 g/mol
LogP3.01
Rot. Bonds1

About 8-bromo-1-methoxyisoquinoline

8-bromo-1-methoxyisoquinoline (PubChem CID 68697338) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 8-bromo-1-methoxyisoquinoline.

Molecular Properties

Compound Name8-bromo-1-methoxyisoquinoline
PubChem CID68697338
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name8-bromo-1-methoxyisoquinoline
SMILESCOc1nccc2cccc(Br)c12
InChIInChI=1S/C10H8BrNO/c1-13-10-9-7(5-6-12-10)3-2-4-8(9)11/h2-6H,1H3
InChIKeyPSDXUQNRTQWSLD-UHFFFAOYSA-N
XLogP3.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methoxyisoquinoline?
The IUPAC name of 8-bromo-1-methoxyisoquinoline (CID 68697338) is 8-bromo-1-methoxyisoquinoline.
What is the SMILES notation for 8-bromo-1-methoxyisoquinoline?
The canonical SMILES for 8-bromo-1-methoxyisoquinoline is COc1nccc2cccc(Br)c12.
What is the InChIKey of 8-bromo-1-methoxyisoquinoline?
The InChIKey is PSDXUQNRTQWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-13-10-9-7(5-6-12-10)3-2-4-8(9)11/h2-6H,1H3.
What are the key properties of 8-bromo-1-methoxyisoquinoline?
8-bromo-1-methoxyisoquinoline has a molecular weight of 238.08 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methoxyisoquinoline is sourced from PubChem (CID 68697338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).