ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate

C11H11Br2ClO2 — CID 171005972

IUPACethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(Br)cc(Br)cc1CCl
InChIInChI=1S/C11H11Br2ClO2/c1-2-16-11(15)5-9-7(6-14)3-8(12)4-10(9)13/h3-4H,2,5-6H2,1H3
InChIKeyNWOKGJJFCJLRSW-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.06
Rot. Bonds4

About ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate

ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate (PubChem CID 171005972) has the molecular formula C11H11Br2ClO2 and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate
PubChem CID171005972
Molecular FormulaC11H11Br2ClO2
Molecular Weight370.47 g/mol
Exact Mass367.88
IUPAC Nameethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(Br)cc(Br)cc1CCl
InChIInChI=1S/C11H11Br2ClO2/c1-2-16-11(15)5-9-7(6-14)3-8(12)4-10(9)13/h3-4H,2,5-6H2,1H3
InChIKeyNWOKGJJFCJLRSW-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]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 ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate (CID 171005972) is ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate is CCOC(=O)Cc1c(Br)cc(Br)cc1CCl.
What is the InChIKey of ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate?
The InChIKey is NWOKGJJFCJLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2ClO2/c1-2-16-11(15)5-9-7(6-14)3-8(12)4-10(9)13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate?
ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate has a molecular weight of 370.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate is sourced from PubChem (CID 171005972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).