4-bromo-1-methoxy-6-methylisoquinoline

C11H10BrNO — CID 84707543

IUPAC4-bromo-1-methoxy-6-methylisoquinoline
SMILESCOc1ncc(Br)c2cc(C)ccc12
InChIInChI=1S/C11H10BrNO/c1-7-3-4-8-9(5-7)10(12)6-13-11(8)14-2/h3-6H,1-2H3
InChIKeyFJQJFLLGPKIHHG-UHFFFAOYSA-N
MW252.11 g/mol
LogP3.31
Rot. Bonds1

About 4-bromo-1-methoxy-6-methylisoquinoline

4-bromo-1-methoxy-6-methylisoquinoline (PubChem CID 84707543) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-1-methoxy-6-methylisoquinoline.

Molecular Properties

Compound Name4-bromo-1-methoxy-6-methylisoquinoline
PubChem CID84707543
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-1-methoxy-6-methylisoquinoline
SMILESCOc1ncc(Br)c2cc(C)ccc12
InChIInChI=1S/C11H10BrNO/c1-7-3-4-8-9(5-7)10(12)6-13-11(8)14-2/h3-6H,1-2H3
InChIKeyFJQJFLLGPKIHHG-UHFFFAOYSA-N
XLogP3.31
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-6-methylisoquinoline?
The IUPAC name of 4-bromo-1-methoxy-6-methylisoquinoline (CID 84707543) is 4-bromo-1-methoxy-6-methylisoquinoline.
What is the SMILES notation for 4-bromo-1-methoxy-6-methylisoquinoline?
The canonical SMILES for 4-bromo-1-methoxy-6-methylisoquinoline is COc1ncc(Br)c2cc(C)ccc12.
What is the InChIKey of 4-bromo-1-methoxy-6-methylisoquinoline?
The InChIKey is FJQJFLLGPKIHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-7-3-4-8-9(5-7)10(12)6-13-11(8)14-2/h3-6H,1-2H3.
What are the key properties of 4-bromo-1-methoxy-6-methylisoquinoline?
4-bromo-1-methoxy-6-methylisoquinoline has a molecular weight of 252.11 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-6-methylisoquinoline is sourced from PubChem (CID 84707543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).