1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone

C9H8BrClO3 — CID 131289600

IUPAC1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone
SMILESCOc1cc(Br)cc(C(=O)CCl)c1O
InChIInChI=1S/C9H8BrClO3/c1-14-8-3-5(10)2-6(9(8)13)7(12)4-11/h2-3,13H,4H2,1H3
InChIKeyOJSYSJGSYUIARQ-UHFFFAOYSA-N
MW279.52 g/mol
LogP2.58
Rot. Bonds3

About 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone

1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone (PubChem CID 131289600) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone
PubChem CID131289600
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Name1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone
SMILESCOc1cc(Br)cc(C(=O)CCl)c1O
InChIInChI=1S/C9H8BrClO3/c1-14-8-3-5(10)2-6(9(8)13)7(12)4-11/h2-3,13H,4H2,1H3
InChIKeyOJSYSJGSYUIARQ-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
CID 82632368
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
1-(4-bromo-3-hydroxy-5-methoxyphenyl)-2-chloroethanone
CID 171006836
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
2-chloro-1-(2,5-dibromo-3-chlorophenyl)ethanone
CID 171009449
1-(5-bromo-3-iodo-2-methylphenyl)-2-chloroethanone
CID 171033538
1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone
CID 171033536
1-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-(methylamino)ethanone
CID 117331411
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone?
The IUPAC name of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone (CID 131289600) is 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone?
The canonical SMILES for 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone is COc1cc(Br)cc(C(=O)CCl)c1O.
What is the InChIKey of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone?
The InChIKey is OJSYSJGSYUIARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-14-8-3-5(10)2-6(9(8)13)7(12)4-11/h2-3,13H,4H2,1H3.
What are the key properties of 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone?
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone has a molecular weight of 279.52 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone is sourced from PubChem (CID 131289600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).