1-bromo-5,8-dimethylisoquinoline

C11H10BrN — CID 82276385

IUPAC1-bromo-5,8-dimethylisoquinoline
SMILESCc1ccc(C)c2c(Br)nccc12
InChIInChI=1S/C11H10BrN/c1-7-3-4-8(2)10-9(7)5-6-13-11(10)12/h3-6H,1-2H3
InChIKeyISUJSJCHCJEEEM-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.61
Rot. Bonds

About 1-bromo-5,8-dimethylisoquinoline

1-bromo-5,8-dimethylisoquinoline (PubChem CID 82276385) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 1-bromo-5,8-dimethylisoquinoline.

Molecular Properties

Compound Name1-bromo-5,8-dimethylisoquinoline
PubChem CID82276385
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name1-bromo-5,8-dimethylisoquinoline
SMILESCc1ccc(C)c2c(Br)nccc12
InChIInChI=1S/C11H10BrN/c1-7-3-4-8(2)10-9(7)5-6-13-11(10)12/h3-6H,1-2H3
InChIKeyISUJSJCHCJEEEM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5,8-dimethylisoquinolin-1-yl)methanamine
CID 82405735
5-bromo-1-chloro-8-methylisoquinoline
CID 82571489
1,4,5,8-tetramethylphenanthrene
CID 14619660
1,4-dibromo-3,8-dimethylisoquinoline
CID 165441244
2-bromo-3-methylpyridine;ethane
CID 143610978
2-bromo-3-methylpyridine;zinc
CID 87255964
1-fluoro-5-methylisoquinoline
CID 151947623
1,5,7,8-tetramethylisoquinoline
CID 163662855
2-bromo-4-iodo-3-methylpyridine
CID 119024752
1-bromo-6-fluorobenzo[h]isoquinoline
CID 155149462
4,5,6,7-tetramethyl-1,10-phenanthroline
CID 67115643
4-bromo-8-methyl-1,7-naphthyridine
CID 103416470

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5,8-dimethylisoquinoline?
The IUPAC name of 1-bromo-5,8-dimethylisoquinoline (CID 82276385) is 1-bromo-5,8-dimethylisoquinoline.
What is the SMILES notation for 1-bromo-5,8-dimethylisoquinoline?
The canonical SMILES for 1-bromo-5,8-dimethylisoquinoline is Cc1ccc(C)c2c(Br)nccc12.
What is the InChIKey of 1-bromo-5,8-dimethylisoquinoline?
The InChIKey is ISUJSJCHCJEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-7-3-4-8(2)10-9(7)5-6-13-11(10)12/h3-6H,1-2H3.
What are the key properties of 1-bromo-5,8-dimethylisoquinoline?
1-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 1-bromo-5,8-dimethylisoquinoline is sourced from PubChem (CID 82276385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).