1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one

C10H10BrClO — CID 130849296

IUPAC1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one
SMILESCc1cc(Cl)cc(CC(=O)CBr)c1
InChIInChI=1S/C10H10BrClO/c1-7-2-8(4-9(12)3-7)5-10(13)6-11/h2-4H,5-6H2,1H3
InChIKeyURIJZDQROHTHMF-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.15
Rot. Bonds3

About 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one

1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one (PubChem CID 130849296) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one
PubChem CID130849296
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one
SMILESCc1cc(Cl)cc(CC(=O)CBr)c1
InChIInChI=1S/C10H10BrClO/c1-7-2-8(4-9(12)3-7)5-10(13)6-11/h2-4H,5-6H2,1H3
InChIKeyURIJZDQROHTHMF-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.15
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

2-Bromo-3'-chloroacetophenone
CID 38738
1-(3-Chlorophenyl)propan-2-one
CID 2734097
alpha-Bromo-3-chloropropiophenone
CID 4992116
2-Bromo-1-(4-chloro-3-methylphenyl)ethanone
CID 592802
2-Bromo-3'-chloro-4'-methylpropiophenone
CID 2774950
1-Bromo-3-(4-chlorophenyl)propan-2-one
CID 14748855
1-Bromo-4-(4-chlorophenyl)butan-2-one
CID 19813177
2-(3-Chlorophenyl)-1-cyclopropylethan-1-one
CID 39239301
2-Bromo-1-(3-chloro-5-fluorophenyl)ethanone
CID 86639184
4-(3-Chlorophenyl)butan-2-one
CID 260432
3-(3-Chlorophenyl)butan-2-one
CID 53425171
3-Bromo-4-(3-chloro-2-fluorophenyl)butan-2-one
CID 62393385

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one (CID 130849296) is 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one is Cc1cc(Cl)cc(CC(=O)CBr)c1.
What is the InChIKey of 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one?
The InChIKey is URIJZDQROHTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c1-7-2-8(4-9(12)3-7)5-10(13)6-11/h2-4H,5-6H2,1H3.
What are the key properties of 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one?
1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one has a molecular weight of 261.55 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one is sourced from PubChem (CID 130849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).