1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene

C9H8Br4O2 — CID 91622880

IUPAC1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene
SMILESCOc1c(Br)c(Br)c(CBr)c(Br)c1OC
InChIInChI=1S/C9H8Br4O2/c1-14-8-6(12)4(3-10)5(11)7(13)9(8)15-2/h3H2,1-2H3
InChIKeyUAFPDKNFWZJOQH-UHFFFAOYSA-N
MW467.78 g/mol
LogP4.89
Rot. Bonds3

About 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene

1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene (PubChem CID 91622880) has the molecular formula C9H8Br4O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene.

Molecular Properties

Compound Name1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene
PubChem CID91622880
Molecular FormulaC9H8Br4O2
Molecular Weight467.78 g/mol
Exact Mass463.73
IUPAC Name1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene
SMILESCOc1c(Br)c(Br)c(CBr)c(Br)c1OC
InChIInChI=1S/C9H8Br4O2/c1-14-8-6(12)4(3-10)5(11)7(13)9(8)15-2/h3H2,1-2H3
InChIKeyUAFPDKNFWZJOQH-UHFFFAOYSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene 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 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene?
The IUPAC name of 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene (CID 91622880) is 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene.
What is the SMILES notation for 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene?
The canonical SMILES for 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene is COc1c(Br)c(Br)c(CBr)c(Br)c1OC.
What is the InChIKey of 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene?
The InChIKey is UAFPDKNFWZJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br4O2/c1-14-8-6(12)4(3-10)5(11)7(13)9(8)15-2/h3H2,1-2H3.
What are the key properties of 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene?
1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene has a molecular weight of 467.78 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tribromo-3-(bromomethyl)-5,6-dimethoxybenzene is sourced from PubChem (CID 91622880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).