1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one

C9H7BrCl2O — CID 82124279

IUPAC1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H7BrCl2O/c10-7-5-6(1-2-8(7)12)9(13)3-4-11/h1-2,5H,3-4H2
InChIKeyZUJKETVYQZVQJX-UHFFFAOYSA-N
MW281.96 g/mol
LogP3.91
Rot. Bonds3

About 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one

1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one (PubChem CID 82124279) has the molecular formula C9H7BrCl2O and a molecular weight of 281.96 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
PubChem CID82124279
Molecular FormulaC9H7BrCl2O
Molecular Weight281.96 g/mol
Exact Mass279.91
IUPAC Name1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H7BrCl2O/c10-7-5-6(1-2-8(7)12)9(13)3-4-11/h1-2,5H,3-4H2
InChIKeyZUJKETVYQZVQJX-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.96
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533
1-(3-bromo-4-chlorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 115565854
1-(3-bromo-4-chlorophenyl)-2-(4-methylphenyl)ethanone
CID 115565903
[2-(3-bromo-4-chlorophenyl)-2-oxoethyl]carbamic acid
CID 126618585
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanone
CID 107884087
1-(7-bromonaphthalen-2-yl)-3-chloropropan-1-one
CID 14452955
1-(3-bromo-4-chlorophenyl)-2-ethoxyethanone
CID 115565944
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one (CID 82124279) is 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one is O=C(CCCl)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one?
The InChIKey is ZUJKETVYQZVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O/c10-7-5-6(1-2-8(7)12)9(13)3-4-11/h1-2,5H,3-4H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one?
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one has a molecular weight of 281.96 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one is sourced from PubChem (CID 82124279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).