1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one

C10H10BrClO2 — CID 82050030

IUPAC1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
SMILESCOc1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C10H10BrClO2/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyHYNZVIBAULKDCP-UHFFFAOYSA-N
MW277.54 g/mol
LogP3.27
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one

1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one (PubChem CID 82050030) has the molecular formula C10H10BrClO2 and a molecular weight of 277.54 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
PubChem CID82050030
Molecular FormulaC10H10BrClO2
Molecular Weight277.54 g/mol
Exact Mass275.96
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
SMILESCOc1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C10H10BrClO2/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyHYNZVIBAULKDCP-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
3-(3-chloropropanoyl)-4-methoxybenzoic acid
CID 82052284
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
CID 119346511

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one (CID 82050030) is 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one is COc1ccc(Br)cc1C(=O)CCCl.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one?
The InChIKey is HYNZVIBAULKDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one?
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one has a molecular weight of 277.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 82050030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).