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

C13H17BrO2 — CID 105091755

IUPAC1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H17BrO2/c1-4-9(2)7-13(15)11-8-10(16-3)5-6-12(11)14/h5-6,8-9H,4,7H2,1-3H3
InChIKeyXKJQQIHZOQJSDT-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.08
Rot. Bonds5

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

1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one (PubChem CID 105091755) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
PubChem CID105091755
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H17BrO2/c1-4-9(2)7-13(15)11-8-10(16-3)5-6-12(11)14/h5-6,8-9H,4,7H2,1-3H3
InChIKeyXKJQQIHZOQJSDT-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
CID 105091419
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
CID 105117164
2-bromo-N-ethyl-5-methoxy-N-(2-methylpropyl)benzamide
CID 60741091
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-bromo-5-methoxy-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 60745117
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
1-(2-bromo-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 61079528
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
1-(2-bromo-5-methoxyphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 105123568

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one (CID 105091755) is 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one is CCC(C)CC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one?
The InChIKey is XKJQQIHZOQJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-4-9(2)7-13(15)11-8-10(16-3)5-6-12(11)14/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one?
1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one has a molecular weight of 285.18 g/mol, XLogP of 4.08, 5 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-methylpentan-1-one is sourced from PubChem (CID 105091755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).