methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate

C10H9BrCl2O2 — CID 59419500

IUPACmethyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
SMILESCOC(=O)Cc1c(Cl)cc(CBr)cc1Cl
InChIInChI=1S/C10H9BrCl2O2/c1-15-10(14)4-7-8(12)2-6(5-11)3-9(7)13/h2-3H,4-5H2,1H3
InChIKeyDLIIDUBCUCEPJU-UHFFFAOYSA-N
MW311.99 g/mol
LogP3.60
Rot. Bonds3

About methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate

methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate (PubChem CID 59419500) has the molecular formula C10H9BrCl2O2 and a molecular weight of 311.99 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
PubChem CID59419500
Molecular FormulaC10H9BrCl2O2
Molecular Weight311.99 g/mol
Exact Mass309.92
IUPAC Namemethyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
SMILESCOC(=O)Cc1c(Cl)cc(CBr)cc1Cl
InChIInChI=1S/C10H9BrCl2O2/c1-15-10(14)4-7-8(12)2-6(5-11)3-9(7)13/h2-3H,4-5H2,1H3
InChIKeyDLIIDUBCUCEPJU-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.99
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate 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 methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
The IUPAC name of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate (CID 59419500) is methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate is COC(=O)Cc1c(Cl)cc(CBr)cc1Cl.
What is the InChIKey of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
The InChIKey is DLIIDUBCUCEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O2/c1-15-10(14)4-7-8(12)2-6(5-11)3-9(7)13/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate has a molecular weight of 311.99 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate is sourced from PubChem (CID 59419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).