1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone

C13H17BrO2 — CID 117459118

IUPAC1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone
SMILESCOc1c(C(C)C)cc(Br)c(C)c1C(C)=O
InChIInChI=1S/C13H17BrO2/c1-7(2)10-6-11(14)8(3)12(9(4)15)13(10)16-5/h6-7H,1-5H3
InChIKeyRSVGCECYCOIQSU-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.09
Rot. Bonds3

About 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone

1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone (PubChem CID 117459118) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone
PubChem CID117459118
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone
SMILESCOc1c(C(C)C)cc(Br)c(C)c1C(C)=O
InChIInChI=1S/C13H17BrO2/c1-7(2)10-6-11(14)8(3)12(9(4)15)13(10)16-5/h6-7H,1-5H3
InChIKeyRSVGCECYCOIQSU-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-methoxy-6-methyl-3-propan-2-ylbenzaldehyde
CID 84712956
2-amino-1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanol
CID 117486740
3-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117481967
2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
CID 117466832
2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117484747
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
1-(2-bromo-6-methoxy-3,5-dimethylphenyl)ethanone
CID 84709029
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
1-(2,3-dimethoxy-5,6-dimethylphenyl)ethanone
CID 117297608
6-(1-aminoethyl)-4-bromo-2-methoxy-3-methylphenol
CID 84710112
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone (CID 117459118) is 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone is COc1c(C(C)C)cc(Br)c(C)c1C(C)=O.
What is the InChIKey of 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone?
The InChIKey is RSVGCECYCOIQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-7(2)10-6-11(14)8(3)12(9(4)15)13(10)16-5/h6-7H,1-5H3.
What are the key properties of 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone?
1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone has a molecular weight of 285.18 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 117459118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).