6-bromo-3-methylisoquinoline

C10H8BrN — CID 20616783

IUPAC6-bromo-3-methylisoquinoline
SMILESCc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C10H8BrN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-6H,1H3
InChIKeySMXSYILLOYOOPI-UHFFFAOYSA-N
MW222.09 g/mol
LogP3.31
Rot. Bonds

About 6-bromo-3-methylisoquinoline

6-bromo-3-methylisoquinoline (PubChem CID 20616783) has the molecular formula C10H8BrN and a molecular weight of 222.09 g/mol. Its IUPAC name is 6-bromo-3-methylisoquinoline.

Molecular Properties

Compound Name6-bromo-3-methylisoquinoline
PubChem CID20616783
Molecular FormulaC10H8BrN
Molecular Weight222.09 g/mol
Exact Mass220.98
IUPAC Name6-bromo-3-methylisoquinoline
SMILESCc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C10H8BrN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-6H,1H3
InChIKeySMXSYILLOYOOPI-UHFFFAOYSA-N
XLogP3.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methylisoquinoline?
The IUPAC name of 6-bromo-3-methylisoquinoline (CID 20616783) is 6-bromo-3-methylisoquinoline.
What is the SMILES notation for 6-bromo-3-methylisoquinoline?
The canonical SMILES for 6-bromo-3-methylisoquinoline is Cc1cc2cc(Br)ccc2cn1.
What is the InChIKey of 6-bromo-3-methylisoquinoline?
The InChIKey is SMXSYILLOYOOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-6H,1H3.
What are the key properties of 6-bromo-3-methylisoquinoline?
6-bromo-3-methylisoquinoline has a molecular weight of 222.09 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methylisoquinoline is sourced from PubChem (CID 20616783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).