1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone

C12H15BrO3 — CID 105117164

IUPAC1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
SMILESCOc1ccc(Br)c(C(=O)COC(C)C)c1
InChIInChI=1S/C12H15BrO3/c1-8(2)16-7-12(14)10-6-9(15-3)4-5-11(10)13/h4-6,8H,7H2,1-3H3
InChIKeyNMBHEDRUQJIOAZ-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone

1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone (PubChem CID 105117164) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
PubChem CID105117164
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
SMILESCOc1ccc(Br)c(C(=O)COC(C)C)c1
InChIInChI=1S/C12H15BrO3/c1-8(2)16-7-12(14)10-6-9(15-3)4-5-11(10)13/h4-6,8H,7H2,1-3H3
InChIKeyNMBHEDRUQJIOAZ-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(5-amino-2-bromophenyl)-2-propan-2-yloxyethanone
CID 116602793
1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
CID 105091755
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
CID 105091419
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
1-(2-bromo-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 61079528
1-(2-bromo-5-methoxyphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 105123568
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
2-bromo-5-methoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 55749089
2-bromo-5-methoxy-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 60745117

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone (CID 105117164) is 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone is COc1ccc(Br)c(C(=O)COC(C)C)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone?
The InChIKey is NMBHEDRUQJIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8(2)16-7-12(14)10-6-9(15-3)4-5-11(10)13/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone?
1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone has a molecular weight of 287.15 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone is sourced from PubChem (CID 105117164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).