1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one

C11H13BrO2 — CID 134616596

IUPAC1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
SMILESCCc1cccc(CC(=O)CBr)c1O
InChIInChI=1S/C11H13BrO2/c1-2-8-4-3-5-9(11(8)14)6-10(13)7-12/h3-5,14H,2,6-7H2,1H3
InChIKeyXMTFUXBOLPQZLC-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.46
Rot. Bonds4

About 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one

1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one (PubChem CID 134616596) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
PubChem CID134616596
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
SMILESCCc1cccc(CC(=O)CBr)c1O
InChIInChI=1S/C11H13BrO2/c1-2-8-4-3-5-9(11(8)14)6-10(13)7-12/h3-5,14H,2,6-7H2,1H3
InChIKeyXMTFUXBOLPQZLC-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one 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

1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253
bis(2,6-diethylphenol);1,4-xylene
CID 160641052
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
CID 131052304
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
2-ethyl-6-(3-ethyl-2-hydroxyphenyl)phenol
CID 14783606
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
1-bromo-3-[3-bromo-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616492
1-bromo-3-(2-ethyl-4-iodophenyl)propan-2-one
CID 134616311
1-bromo-3-(2-bromo-3-sulfanylphenyl)propan-2-one
CID 130934981

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one (CID 134616596) is 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one is CCc1cccc(CC(=O)CBr)c1O.
What is the InChIKey of 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one?
The InChIKey is XMTFUXBOLPQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-8-4-3-5-9(11(8)14)6-10(13)7-12/h3-5,14H,2,6-7H2,1H3.
What are the key properties of 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one?
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 134616596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).