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

C10H10BrClO2 — CID 118830209

IUPAC1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
SMILESCOc1cc(C(=O)CCCl)ccc1Br
InChIInChI=1S/C10H10BrClO2/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyJRZNSTRRCZFXTA-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.27
Rot. Bonds4

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

1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one (PubChem CID 118830209) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
PubChem CID118830209
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
SMILESCOc1cc(C(=O)CCCl)ccc1Br
InChIInChI=1S/C10H10BrClO2/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyJRZNSTRRCZFXTA-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 ≤ 500277.55
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-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one
CID 104645831
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one (CID 118830209) is 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one is COc1cc(C(=O)CCCl)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one?
The InChIKey is JRZNSTRRCZFXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one?
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one has a molecular weight of 277.55 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-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118830209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).