1-bromo-4-(dimethoxymethyl)benzene

C9H11BrO2 — CID 688342

IUPAC1-bromo-4-(dimethoxymethyl)benzene
SMILESCOC(OC)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
InChIKeyTWFNGPDYMFEHOB-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.74
Rot. Bonds3

About 1-bromo-4-(dimethoxymethyl)benzene

1-bromo-4-(dimethoxymethyl)benzene (PubChem CID 688342) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-bromo-4-(dimethoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(dimethoxymethyl)benzene
PubChem CID688342
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-bromo-4-(dimethoxymethyl)benzene
SMILESCOC(OC)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
InChIKeyTWFNGPDYMFEHOB-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bromo-4-(dimethoxymethyl)benzene 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-bromo-4-(dimethoxymethyl)benzene?
The IUPAC name of 1-bromo-4-(dimethoxymethyl)benzene (CID 688342) is 1-bromo-4-(dimethoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-(dimethoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-(dimethoxymethyl)benzene is COC(OC)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(dimethoxymethyl)benzene?
The InChIKey is TWFNGPDYMFEHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3.
What are the key properties of 1-bromo-4-(dimethoxymethyl)benzene?
1-bromo-4-(dimethoxymethyl)benzene has a molecular weight of 231.09 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(dimethoxymethyl)benzene is sourced from PubChem (CID 688342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).