5-bromo-1,3-dimethylisoquinoline

C11H10BrN — CID 58093537

IUPAC5-bromo-1,3-dimethylisoquinoline
SMILESCc1cc2c(Br)cccc2c(C)n1
InChIInChI=1S/C11H10BrN/c1-7-6-10-9(8(2)13-7)4-3-5-11(10)12/h3-6H,1-2H3
InChIKeyFRZGGTCHNWKDGQ-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.61
Rot. Bonds

About 5-bromo-1,3-dimethylisoquinoline

5-bromo-1,3-dimethylisoquinoline (PubChem CID 58093537) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 5-bromo-1,3-dimethylisoquinoline.

Molecular Properties

Compound Name5-bromo-1,3-dimethylisoquinoline
PubChem CID58093537
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name5-bromo-1,3-dimethylisoquinoline
SMILESCc1cc2c(Br)cccc2c(C)n1
InChIInChI=1S/C11H10BrN/c1-7-6-10-9(8(2)13-7)4-3-5-11(10)12/h3-6H,1-2H3
InChIKeyFRZGGTCHNWKDGQ-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 5-bromo-1,3-dimethylisoquinoline?
The IUPAC name of 5-bromo-1,3-dimethylisoquinoline (CID 58093537) is 5-bromo-1,3-dimethylisoquinoline.
What is the SMILES notation for 5-bromo-1,3-dimethylisoquinoline?
The canonical SMILES for 5-bromo-1,3-dimethylisoquinoline is Cc1cc2c(Br)cccc2c(C)n1.
What is the InChIKey of 5-bromo-1,3-dimethylisoquinoline?
The InChIKey is FRZGGTCHNWKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-7-6-10-9(8(2)13-7)4-3-5-11(10)12/h3-6H,1-2H3.
What are the key properties of 5-bromo-1,3-dimethylisoquinoline?
5-bromo-1,3-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 5-bromo-1,3-dimethylisoquinoline is sourced from PubChem (CID 58093537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).