1,4-dibromo-3,8-dimethylisoquinoline

C11H9Br2N — CID 165441244

IUPAC1,4-dibromo-3,8-dimethylisoquinoline
SMILESCc1nc(Br)c2c(C)cccc2c1Br
InChIInChI=1S/C11H9Br2N/c1-6-4-3-5-8-9(6)11(13)14-7(2)10(8)12/h3-5H,1-2H3
InChIKeyUWHFYUGKXMMHNX-UHFFFAOYSA-N
MW315.01 g/mol
LogP4.38
Rot. Bonds

About 1,4-dibromo-3,8-dimethylisoquinoline

1,4-dibromo-3,8-dimethylisoquinoline (PubChem CID 165441244) has the molecular formula C11H9Br2N and a molecular weight of 315.01 g/mol. Its IUPAC name is 1,4-dibromo-3,8-dimethylisoquinoline.

Molecular Properties

Compound Name1,4-dibromo-3,8-dimethylisoquinoline
PubChem CID165441244
Molecular FormulaC11H9Br2N
Molecular Weight315.01 g/mol
Exact Mass312.91
IUPAC Name1,4-dibromo-3,8-dimethylisoquinoline
SMILESCc1nc(Br)c2c(C)cccc2c1Br
InChIInChI=1S/C11H9Br2N/c1-6-4-3-5-8-9(6)11(13)14-7(2)10(8)12/h3-5H,1-2H3
InChIKeyUWHFYUGKXMMHNX-UHFFFAOYSA-N
XLogP4.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.01
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-dibromo-3,8-dimethylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-3,8-dimethylisoquinoline?
The IUPAC name of 1,4-dibromo-3,8-dimethylisoquinoline (CID 165441244) is 1,4-dibromo-3,8-dimethylisoquinoline.
What is the SMILES notation for 1,4-dibromo-3,8-dimethylisoquinoline?
The canonical SMILES for 1,4-dibromo-3,8-dimethylisoquinoline is Cc1nc(Br)c2c(C)cccc2c1Br.
What is the InChIKey of 1,4-dibromo-3,8-dimethylisoquinoline?
The InChIKey is UWHFYUGKXMMHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N/c1-6-4-3-5-8-9(6)11(13)14-7(2)10(8)12/h3-5H,1-2H3.
What are the key properties of 1,4-dibromo-3,8-dimethylisoquinoline?
1,4-dibromo-3,8-dimethylisoquinoline has a molecular weight of 315.01 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-3,8-dimethylisoquinoline is sourced from PubChem (CID 165441244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).