1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one

C12H15BrO2 — CID 134616786

IUPAC1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
SMILESCCOc1ccc(CC(=O)CBr)cc1C
InChIInChI=1S/C12H15BrO2/c1-3-15-12-5-4-10(6-9(12)2)7-11(14)8-13/h4-6H,3,7-8H2,1-2H3
InChIKeyZYCYDJUSJLIPHC-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.90
Rot. Bonds5

About 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one

1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one (PubChem CID 134616786) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
PubChem CID134616786
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
SMILESCCOc1ccc(CC(=O)CBr)cc1C
InChIInChI=1S/C12H15BrO2/c1-3-15-12-5-4-10(6-9(12)2)7-11(14)8-13/h4-6H,3,7-8H2,1-2H3
InChIKeyZYCYDJUSJLIPHC-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.90
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-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
2-(4-ethoxy-3-methylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98021084
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
N-[2-(4-ethoxy-3-methylphenyl)ethyl]acetamide
CID 110788838
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one (CID 134616786) is 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one is CCOc1ccc(CC(=O)CBr)cc1C.
What is the InChIKey of 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one?
The InChIKey is ZYCYDJUSJLIPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-12-5-4-10(6-9(12)2)7-11(14)8-13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one?
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one has a molecular weight of 271.15 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one is sourced from PubChem (CID 134616786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).