(3-bromo-4-ethenylphenyl) acetate

C10H9BrO2 — CID 151856352

IUPAC(3-bromo-4-ethenylphenyl) acetate
SMILESC=Cc1ccc(OC(C)=O)cc1Br
InChIInChI=1S/C10H9BrO2/c1-3-8-4-5-9(6-10(8)11)13-7(2)12/h3-6H,1H2,2H3
InChIKeySJTNQQUMGYAQMC-UHFFFAOYSA-N
MW241.08 g/mol
LogP3.02
Rot. Bonds2

About (3-bromo-4-ethenylphenyl) acetate

(3-bromo-4-ethenylphenyl) acetate (PubChem CID 151856352) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (3-bromo-4-ethenylphenyl) acetate.

Molecular Properties

Compound Name(3-bromo-4-ethenylphenyl) acetate
PubChem CID151856352
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(3-bromo-4-ethenylphenyl) acetate
SMILESC=Cc1ccc(OC(C)=O)cc1Br
InChIInChI=1S/C10H9BrO2/c1-3-8-4-5-9(6-10(8)11)13-7(2)12/h3-6H,1H2,2H3
InChIKeySJTNQQUMGYAQMC-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-4-ethenylphenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate
CID 10730185
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
(3-ethenyl-4,5-dimethylphenyl) acetate
CID 18976594
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
CID 168532899
(3,4-dimethoxyphenyl) acetate
CID 593001
2-bromo-4-propan-2-yloxybenzaldehyde
CID 104573949
[7-(1-hydroxyprop-2-enoxy)phenanthren-2-yl] acetate
CID 123606446

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethenylphenyl) acetate?
The IUPAC name of (3-bromo-4-ethenylphenyl) acetate (CID 151856352) is (3-bromo-4-ethenylphenyl) acetate.
What is the SMILES notation for (3-bromo-4-ethenylphenyl) acetate?
The canonical SMILES for (3-bromo-4-ethenylphenyl) acetate is C=Cc1ccc(OC(C)=O)cc1Br.
What is the InChIKey of (3-bromo-4-ethenylphenyl) acetate?
The InChIKey is SJTNQQUMGYAQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-3-8-4-5-9(6-10(8)11)13-7(2)12/h3-6H,1H2,2H3.
What are the key properties of (3-bromo-4-ethenylphenyl) acetate?
(3-bromo-4-ethenylphenyl) acetate has a molecular weight of 241.08 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethenylphenyl) acetate is sourced from PubChem (CID 151856352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).