2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone

C11H13BrO2 — CID 22641008

IUPAC2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone
SMILESCCCc1cc(C(=O)CBr)ccc1O
InChIInChI=1S/C11H13BrO2/c1-2-3-8-6-9(11(14)7-12)4-5-10(8)13/h4-6,13H,2-3,7H2,1H3
InChIKeyYEKXPPDQTMQJNJ-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.92
Rot. Bonds4

About 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone

2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone (PubChem CID 22641008) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone
PubChem CID22641008
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone
SMILESCCCc1cc(C(=O)CBr)ccc1O
InChIInChI=1S/C11H13BrO2/c1-2-3-8-6-9(11(14)7-12)4-5-10(8)13/h4-6,13H,2-3,7H2,1H3
InChIKeyYEKXPPDQTMQJNJ-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone 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 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone (CID 22641008) is 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone is CCCc1cc(C(=O)CBr)ccc1O.
What is the InChIKey of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone?
The InChIKey is YEKXPPDQTMQJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-3-8-6-9(11(14)7-12)4-5-10(8)13/h4-6,13H,2-3,7H2,1H3.
What are the key properties of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone?
2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone has a molecular weight of 257.13 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone is sourced from PubChem (CID 22641008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).