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

C14H19BrO2 — CID 105091419

IUPAC1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C14H19BrO2/c1-4-5-10(2)8-14(16)12-9-11(17-3)6-7-13(12)15/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyXFNGXXCURGKALU-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.47
Rot. Bonds6

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

1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one (PubChem CID 105091419) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
PubChem CID105091419
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C14H19BrO2/c1-4-5-10(2)8-14(16)12-9-11(17-3)6-7-13(12)15/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyXFNGXXCURGKALU-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
CID 105091755
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
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1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
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2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
N-(3-amino-2-methylpropyl)-2-bromo-5-methoxybenzamide
CID 119996618
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-bromo-5-methoxy-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 60745117
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one (CID 105091419) is 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one?
The InChIKey is XFNGXXCURGKALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-4-5-10(2)8-14(16)12-9-11(17-3)6-7-13(12)15/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one?
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one has a molecular weight of 299.21 g/mol, XLogP of 4.47, 6 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-methylhexan-1-one is sourced from PubChem (CID 105091419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).