(4-bromo-3,5-dimethylphenyl) acetate

C10H11BrO2 — CID 15184685

IUPAC(4-bromo-3,5-dimethylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C10H11BrO2/c1-6-4-9(13-8(3)12)5-7(2)10(6)11/h4-5H,1-3H3
InChIKeyOWDYCYFEJANVCQ-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.99
Rot. Bonds1

About (4-bromo-3,5-dimethylphenyl) acetate

(4-bromo-3,5-dimethylphenyl) acetate (PubChem CID 15184685) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl) acetate.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl) acetate
PubChem CID15184685
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name(4-bromo-3,5-dimethylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C10H11BrO2/c1-6-4-9(13-8(3)12)5-7(2)10(6)11/h4-5H,1-3H3
InChIKeyOWDYCYFEJANVCQ-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromo-3,5-dimethylphenyl) 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 (4-bromo-3,5-dimethylphenyl) acetate?
The IUPAC name of (4-bromo-3,5-dimethylphenyl) acetate (CID 15184685) is (4-bromo-3,5-dimethylphenyl) acetate.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl) acetate?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl) acetate is CC(=O)Oc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl) acetate?
The InChIKey is OWDYCYFEJANVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-6-4-9(13-8(3)12)5-7(2)10(6)11/h4-5H,1-3H3.
What are the key properties of (4-bromo-3,5-dimethylphenyl) acetate?
(4-bromo-3,5-dimethylphenyl) acetate has a molecular weight of 243.10 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl) acetate is sourced from PubChem (CID 15184685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).