1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one

C13H17BrO2 — CID 65438555

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1cc(C)c(Br)cc1C(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO2/c1-8-6-11(16-5)9(7-10(8)14)12(15)13(2,3)4/h6-7H,1-5H3
InChIKeyQDGZCZWUJCGXES-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.99
Rot. Bonds2

About 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one

1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one (PubChem CID 65438555) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
PubChem CID65438555
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1cc(C)c(Br)cc1C(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO2/c1-8-6-11(16-5)9(7-10(8)14)12(15)13(2,3)4/h6-7H,1-5H3
InChIKeyQDGZCZWUJCGXES-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 65439137
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
CID 65439724
(5-bromo-2-methoxy-4-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79981857
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
(5-bromo-2-methoxy-4-methylphenyl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 65438948
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpentan-1-one
CID 65439340
(5-bromo-2-methoxy-4-methylphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81127883

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one (CID 65438555) is 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one is COc1cc(C)c(Br)cc1C(=O)C(C)(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is QDGZCZWUJCGXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8-6-11(16-5)9(7-10(8)14)12(15)13(2,3)4/h6-7H,1-5H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one?
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.99, 2 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-4-methylphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 65438555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).