2-(bromomethyl)-1,4-dimethoxybenzene

C9H11BrO2 — CID 592021

IUPAC2-(bromomethyl)-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(CBr)c1
InChIInChI=1S/C9H11BrO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3
InChIKeyCZDKYDOSKNCXSM-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.60
Rot. Bonds3

About 2-(bromomethyl)-1,4-dimethoxybenzene

2-(bromomethyl)-1,4-dimethoxybenzene (PubChem CID 592021) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-(bromomethyl)-1,4-dimethoxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,4-dimethoxybenzene
PubChem CID592021
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name2-(bromomethyl)-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(CBr)c1
InChIInChI=1S/C9H11BrO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3
InChIKeyCZDKYDOSKNCXSM-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1,4-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 2-(bromomethyl)-1,4-dimethoxybenzene?
The IUPAC name of 2-(bromomethyl)-1,4-dimethoxybenzene (CID 592021) is 2-(bromomethyl)-1,4-dimethoxybenzene.
What is the SMILES notation for 2-(bromomethyl)-1,4-dimethoxybenzene?
The canonical SMILES for 2-(bromomethyl)-1,4-dimethoxybenzene is COc1ccc(OC)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1,4-dimethoxybenzene?
The InChIKey is CZDKYDOSKNCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1,4-dimethoxybenzene?
2-(bromomethyl)-1,4-dimethoxybenzene has a molecular weight of 231.09 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,4-dimethoxybenzene is sourced from PubChem (CID 592021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).