3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one

C12H15BrO2 — CID 82306037

IUPAC3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc(Br)cc1C(C)(C)C(C)=O
InChIInChI=1S/C12H15BrO2/c1-8(14)12(2,3)10-7-9(13)5-6-11(10)15-4/h5-7H,1-4H3
InChIKeyDCEZBELIUVCXFZ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.32
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one

3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one (PubChem CID 82306037) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
PubChem CID82306037
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc(Br)cc1C(C)(C)C(C)=O
InChIInChI=1S/C12H15BrO2/c1-8(14)12(2,3)10-7-9(13)5-6-11(10)15-4/h5-7H,1-4H3
InChIKeyDCEZBELIUVCXFZ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(2-fluoropropan-2-yl)-1-methoxybenzene
CID 84706055
methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
CID 73427434
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933839
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
CID 82132285
(2S)-1-amino-2-(5-bromo-2-methoxyphenyl)propan-2-ol
CID 93189117
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one
CID 82286345
3-amino-2-(5-bromo-2-methoxyphenyl)-2-methylpropan-1-ol
CID 82306729
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
3-amino-N-[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]propanamide
CID 115153147
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65393806

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one (CID 82306037) is 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one is COc1ccc(Br)cc1C(C)(C)C(C)=O.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one?
The InChIKey is DCEZBELIUVCXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(14)12(2,3)10-7-9(13)5-6-11(10)15-4/h5-7H,1-4H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one?
3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one has a molecular weight of 271.15 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 82306037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).