6-bromo-3-methoxyisoquinoline

C10H8BrNO — CID 67491807

IUPAC6-bromo-3-methoxyisoquinoline
SMILESCOc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C10H8BrNO/c1-13-10-5-8-4-9(11)3-2-7(8)6-12-10/h2-6H,1H3
InChIKeyJVMUEAIOOCTKKJ-UHFFFAOYSA-N
MW238.08 g/mol
LogP3.01
Rot. Bonds1

About 6-bromo-3-methoxyisoquinoline

6-bromo-3-methoxyisoquinoline (PubChem CID 67491807) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 6-bromo-3-methoxyisoquinoline.

Molecular Properties

Compound Name6-bromo-3-methoxyisoquinoline
PubChem CID67491807
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name6-bromo-3-methoxyisoquinoline
SMILESCOc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C10H8BrNO/c1-13-10-5-8-4-9(11)3-2-7(8)6-12-10/h2-6H,1H3
InChIKeyJVMUEAIOOCTKKJ-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 6-bromo-3-methoxyisoquinoline?
The IUPAC name of 6-bromo-3-methoxyisoquinoline (CID 67491807) is 6-bromo-3-methoxyisoquinoline.
What is the SMILES notation for 6-bromo-3-methoxyisoquinoline?
The canonical SMILES for 6-bromo-3-methoxyisoquinoline is COc1cc2cc(Br)ccc2cn1.
What is the InChIKey of 6-bromo-3-methoxyisoquinoline?
The InChIKey is JVMUEAIOOCTKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-13-10-5-8-4-9(11)3-2-7(8)6-12-10/h2-6H,1H3.
What are the key properties of 6-bromo-3-methoxyisoquinoline?
6-bromo-3-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 6-bromo-3-methoxyisoquinoline is sourced from PubChem (CID 67491807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).