1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene

C9H9Br3O2 — CID 2752889

IUPAC1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene
SMILESCOc1c(Br)c(C)c(Br)c(Br)c1OC
InChIInChI=1S/C9H9Br3O2/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3
InChIKeyYOAUYVFXNAHGEK-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.30
Rot. Bonds2

About 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene

1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene (PubChem CID 2752889) has the molecular formula C9H9Br3O2 and a molecular weight of 388.88 g/mol. Its IUPAC name is 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene.

Molecular Properties

Compound Name1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene
PubChem CID2752889
Molecular FormulaC9H9Br3O2
Molecular Weight388.88 g/mol
Exact Mass385.82
IUPAC Name1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene
SMILESCOc1c(Br)c(C)c(Br)c(Br)c1OC
InChIInChI=1S/C9H9Br3O2/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3
InChIKeyYOAUYVFXNAHGEK-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene 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 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene?
The IUPAC name of 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene (CID 2752889) is 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene.
What is the SMILES notation for 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene?
The canonical SMILES for 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene is COc1c(Br)c(C)c(Br)c(Br)c1OC.
What is the InChIKey of 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene?
The InChIKey is YOAUYVFXNAHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3O2/c1-4-5(10)7(12)9(14-3)8(13-2)6(4)11/h1-3H3.
What are the key properties of 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene?
1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene has a molecular weight of 388.88 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-tribromo-3,4-dimethoxy-6-methylbenzene is sourced from PubChem (CID 2752889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).