3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one

C10H11BrO2 — CID 130864041

IUPAC3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
SMILESCc1cc(C(=O)CCBr)ccc1O
InChIInChI=1S/C10H11BrO2/c1-7-6-8(2-3-9(7)12)10(13)4-5-11/h2-3,6,12H,4-5H2,1H3
InChIKeyHJPUQFYQIDPMLD-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one

3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one (PubChem CID 130864041) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
PubChem CID130864041
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
SMILESCc1cc(C(=O)CCBr)ccc1O
InChIInChI=1S/C10H11BrO2/c1-7-6-8(2-3-9(7)12)10(13)4-5-11/h2-3,6,12H,4-5H2,1H3
InChIKeyHJPUQFYQIDPMLD-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.67
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

2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 130777647
1-(4-hydroxy-3-methylphenyl)-3-sulfonylpropan-1-one
CID 88815400
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-3-sulfanylpropanamide
CID 167044687
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 19890098
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one (CID 130864041) is 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one is Cc1cc(C(=O)CCBr)ccc1O.
What is the InChIKey of 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one?
The InChIKey is HJPUQFYQIDPMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-7-6-8(2-3-9(7)12)10(13)4-5-11/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one?
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 130864041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).