1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one

C12H15BrO2 — CID 59544884

IUPAC1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1c(Br)cccc1C(=O)C(C)(C)C
InChIInChI=1S/C12H15BrO2/c1-12(2,3)11(14)8-6-5-7-9(13)10(8)15-4/h5-7H,1-4H3
InChIKeyZYKLCPTXIGATFQ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.69
Rot. Bonds2

About 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one

1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 59544884) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID59544884
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1c(Br)cccc1C(=O)C(C)(C)C
InChIInChI=1S/C12H15BrO2/c1-12(2,3)11(14)8-6-5-7-9(13)10(8)15-4/h5-7H,1-4H3
InChIKeyZYKLCPTXIGATFQ-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methoxybenzenesulfonic acid
CID 174958366
1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 82807864
(3-bromo-2-methoxyphenyl)-naphthalen-2-ylmethanone
CID 19432000
1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 115351529
1-(2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 11586385
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
CID 170157678
3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 146008428
1-(2,4-dibromophenyl)-2,2-dimethylpropan-1-one
CID 107944461
methyl 2-(3-bromo-2-methoxyphenoxy)acetate
CID 54183204
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one (CID 59544884) is 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one is COc1c(Br)cccc1C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is ZYKLCPTXIGATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,3)11(14)8-6-5-7-9(13)10(8)15-4/h5-7H,1-4H3.
What are the key properties of 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 271.15 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59544884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).