1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one

C11H12BrClO3 — CID 104645831

IUPAC1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one
SMILESCOc1cc(Br)c(C(=O)CCCl)c(OC)c1
InChIInChI=1S/C11H12BrClO3/c1-15-7-5-8(12)11(9(14)3-4-13)10(6-7)16-2/h5-6H,3-4H2,1-2H3
InChIKeyZQODUYUPKJVVQI-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.28
Rot. Bonds5

About 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one

1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one (PubChem CID 104645831) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one
PubChem CID104645831
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one
SMILESCOc1cc(Br)c(C(=O)CCCl)c(OC)c1
InChIInChI=1S/C11H12BrClO3/c1-15-7-5-8(12)11(9(14)3-4-13)10(6-7)16-2/h5-6H,3-4H2,1-2H3
InChIKeyZQODUYUPKJVVQI-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209
1-(2-bromo-4,6-dimethoxyphenyl)prop-2-yn-1-one
CID 142747648
1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004198
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
CID 1268029
2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 86045322
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one (CID 104645831) is 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one is COc1cc(Br)c(C(=O)CCCl)c(OC)c1.
What is the InChIKey of 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one?
The InChIKey is ZQODUYUPKJVVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-15-7-5-8(12)11(9(14)3-4-13)10(6-7)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one?
1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one has a molecular weight of 307.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 104645831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).