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

C9H9BrO2 — CID 11218449

IUPAC2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
SMILESCc1cc(C(=O)CBr)ccc1O
InChIInChI=1S/C9H9BrO2/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4,11H,5H2,1H3
InChIKeyUDORKTOXFJWYDF-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.28
Rot. Bonds2

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

2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone (PubChem CID 11218449) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
PubChem CID11218449
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
SMILESCc1cc(C(=O)CBr)ccc1O
InChIInChI=1S/C9H9BrO2/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4,11H,5H2,1H3
InChIKeyUDORKTOXFJWYDF-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone
CID 22641008
1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one
CID 88815400
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
CID 12850094
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
N-[4-(2-bromoacetyl)-2-methylphenyl]propanamide
CID 123771315
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 19890098

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone (CID 11218449) is 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone is Cc1cc(C(=O)CBr)ccc1O.
What is the InChIKey of 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone?
The InChIKey is UDORKTOXFJWYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4,11H,5H2,1H3.
What are the key properties of 2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone?
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone has a molecular weight of 229.07 g/mol, XLogP of 2.28, 2 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-methylphenyl)ethanone is sourced from PubChem (CID 11218449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).