3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one

C11H12Br2O2 — CID 134624468

IUPAC3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CCBr)c(Br)c1
InChIInChI=1S/C11H12Br2O2/c1-2-15-8-3-4-9(10(13)7-8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyMWBXZGWNCHUWBK-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.82
Rot. Bonds5

About 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one

3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one (PubChem CID 134624468) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
PubChem CID134624468
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CCBr)c(Br)c1
InChIInChI=1S/C11H12Br2O2/c1-2-15-8-3-4-9(10(13)7-8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyMWBXZGWNCHUWBK-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.82
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

3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206758
(2-bromo-4-ethoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107949965
1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
CID 103522548
1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
CID 114457392
2-bromo-N,4-diethoxybenzamide
CID 90850179
1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118835774
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one (CID 134624468) is 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one is CCOc1ccc(C(=O)CCBr)c(Br)c1.
What is the InChIKey of 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one?
The InChIKey is MWBXZGWNCHUWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-2-15-8-3-4-9(10(13)7-8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one?
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one has a molecular weight of 336.02 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 134624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).