1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one

C12H15BrO2 — CID 65327428

IUPAC1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc(Br)c(CC(=O)C(C)C)c1
InChIInChI=1S/C12H15BrO2/c1-8(2)12(14)7-9-6-10(15-3)4-5-11(9)13/h4-6,8H,7H2,1-3H3
InChIKeyNHXUMRRFKHMHIE-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.23
Rot. Bonds4

About 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one (PubChem CID 65327428) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
PubChem CID65327428
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1ccc(Br)c(CC(=O)C(C)C)c1
InChIInChI=1S/C12H15BrO2/c1-8(2)12(14)7-9-6-10(15-3)4-5-11(9)13/h4-6,8H,7H2,1-3H3
InChIKeyNHXUMRRFKHMHIE-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
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1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
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1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
1-(2-bromo-5-methoxyphenyl)-3-(ethylamino)propan-2-one
CID 116562652
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66145597
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one (CID 65327428) is 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one is COc1ccc(Br)c(CC(=O)C(C)C)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one?
The InChIKey is NHXUMRRFKHMHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(2)12(14)7-9-6-10(15-3)4-5-11(9)13/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one?
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one has a molecular weight of 271.15 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 65327428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).