2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone

C11H13BrO3 — CID 15643655

IUPAC2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
SMILESCOc1cc(C)c(C(=O)CBr)cc1OC
InChIInChI=1S/C11H13BrO3/c1-7-4-10(14-2)11(15-3)5-8(7)9(13)6-12/h4-5H,6H2,1-3H3
InChIKeyBOVXDCXSZMYRDZ-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.59
Rot. Bonds4

About 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone

2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone (PubChem CID 15643655) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
PubChem CID15643655
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
SMILESCOc1cc(C)c(C(=O)CBr)cc1OC
InChIInChI=1S/C11H13BrO3/c1-7-4-10(14-2)11(15-3)5-8(7)9(13)6-12/h4-5H,6H2,1-3H3
InChIKeyBOVXDCXSZMYRDZ-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
2-(4-bromophenyl)-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 43626572
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555
ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate
CID 144541857
2-(cyclopropylamino)-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 98784307

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone (CID 15643655) is 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone is COc1cc(C)c(C(=O)CBr)cc1OC.
What is the InChIKey of 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone?
The InChIKey is BOVXDCXSZMYRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-4-10(14-2)11(15-3)5-8(7)9(13)6-12/h4-5H,6H2,1-3H3.
What are the key properties of 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone?
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone has a molecular weight of 273.13 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone is sourced from PubChem (CID 15643655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).