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

C12H15BrO2 — CID 83988112

IUPAC1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(Br)c(C(=O)CC(C)C)c1
InChIInChI=1S/C12H15BrO2/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-5,7-8H,6H2,1-3H3
InChIKeyMQMFNZCNMPYZES-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.69
Rot. Bonds4

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

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 83988112) 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-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
PubChem CID83988112
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(Br)c(C(=O)CC(C)C)c1
InChIInChI=1S/C12H15BrO2/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-5,7-8H,6H2,1-3H3
InChIKeyMQMFNZCNMPYZES-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
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1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
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3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
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1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one (CID 83988112) is 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one is COc1ccc(Br)c(C(=O)CC(C)C)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is MQMFNZCNMPYZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one?
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 271.15 g/mol, XLogP of 3.69, 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-1-one is sourced from PubChem (CID 83988112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).