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

C9H8BrClO2 — CID 171007223

IUPAC1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone
SMILESCc1ccc(C(=O)CCl)c(Br)c1O
InChIInChI=1S/C9H8BrClO2/c1-5-2-3-6(7(12)4-11)8(10)9(5)13/h2-3,13H,4H2,1H3
InChIKeyJYQONPVSCKETLH-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.88
Rot. Bonds2

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

1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone (PubChem CID 171007223) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone
PubChem CID171007223
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone
SMILESCc1ccc(C(=O)CCl)c(Br)c1O
InChIInChI=1S/C9H8BrClO2/c1-5-2-3-6(7(12)4-11)8(10)9(5)13/h2-3,13H,4H2,1H3
InChIKeyJYQONPVSCKETLH-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.88
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-amino-1-(2-bromo-3-hydroxy-4-methylphenyl)ethanone
CID 83843485
1-(2-bromo-4-iodo-3-methylphenyl)-2-chloroethanone
CID 171010262
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-chloro-1-(4-hydroxy-2,3-dimethylphenyl)ethanone
CID 82266490
1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone
CID 171001060
1-(2-bromo-4-chloro-5-methylphenyl)-2-chloroethanone
CID 83988426
2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
CID 130775332
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
1-(3-bromo-2-hydroxy-4-methylphenyl)-2-(methylamino)ethanone
CID 84709294
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
2-chloro-1-(3-fluoro-2-iodo-4-methylphenyl)ethanone
CID 171011725
1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171005402

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone?
The IUPAC name of 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone (CID 171007223) is 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone is Cc1ccc(C(=O)CCl)c(Br)c1O.
What is the InChIKey of 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone?
The InChIKey is JYQONPVSCKETLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-5-2-3-6(7(12)4-11)8(10)9(5)13/h2-3,13H,4H2,1H3.
What are the key properties of 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone?
1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone has a molecular weight of 263.52 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone is sourced from PubChem (CID 171007223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).