6-bromo-5,8-dimethylisoquinoline

C11H10BrN — CID 24977078

IUPAC6-bromo-5,8-dimethylisoquinoline
SMILESCc1cc(Br)c(C)c2ccncc12
InChIInChI=1S/C11H10BrN/c1-7-5-11(12)8(2)9-3-4-13-6-10(7)9/h3-6H,1-2H3
InChIKeyNERWMFUPLXLMPI-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.61
Rot. Bonds

About 6-bromo-5,8-dimethylisoquinoline

6-bromo-5,8-dimethylisoquinoline (PubChem CID 24977078) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 6-bromo-5,8-dimethylisoquinoline.

Molecular Properties

Compound Name6-bromo-5,8-dimethylisoquinoline
PubChem CID24977078
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name6-bromo-5,8-dimethylisoquinoline
SMILESCc1cc(Br)c(C)c2ccncc12
InChIInChI=1S/C11H10BrN/c1-7-5-11(12)8(2)9-3-4-13-6-10(7)9/h3-6H,1-2H3
InChIKeyNERWMFUPLXLMPI-UHFFFAOYSA-N
XLogP3.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,8-dimethylisoquinoline?
The IUPAC name of 6-bromo-5,8-dimethylisoquinoline (CID 24977078) is 6-bromo-5,8-dimethylisoquinoline.
What is the SMILES notation for 6-bromo-5,8-dimethylisoquinoline?
The canonical SMILES for 6-bromo-5,8-dimethylisoquinoline is Cc1cc(Br)c(C)c2ccncc12.
What is the InChIKey of 6-bromo-5,8-dimethylisoquinoline?
The InChIKey is NERWMFUPLXLMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-7-5-11(12)8(2)9-3-4-13-6-10(7)9/h3-6H,1-2H3.
What are the key properties of 6-bromo-5,8-dimethylisoquinoline?
6-bromo-5,8-dimethylisoquinoline has a molecular weight of 236.11 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,8-dimethylisoquinoline is sourced from PubChem (CID 24977078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).