2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one

C12H15BrO3 — CID 14199715

IUPAC2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Br)c(OC)c1C
InChIInChI=1S/C12H15BrO3/c1-7-10(15-3)6-5-9(12(7)16-4)11(14)8(2)13/h5-6,8H,1-4H3
InChIKeySLXOPPZSKTZXIS-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.98
Rot. Bonds4

About 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one

2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one (PubChem CID 14199715) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
PubChem CID14199715
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Br)c(OC)c1C
InChIInChI=1S/C12H15BrO3/c1-7-10(15-3)6-5-9(12(7)16-4)11(14)8(2)13/h5-6,8H,1-4H3
InChIKeySLXOPPZSKTZXIS-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.98
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

(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one
CID 116923190
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2,4-dimethoxy-3-methyl-N-(2-methylpropyl)benzamide
CID 110763321
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-amino-1-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116915377
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 82494135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one (CID 14199715) is 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one is COc1ccc(C(=O)C(C)Br)c(OC)c1C.
What is the InChIKey of 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one?
The InChIKey is SLXOPPZSKTZXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-10(15-3)6-5-9(12(7)16-4)11(14)8(2)13/h5-6,8H,1-4H3.
What are the key properties of 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one?
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one has a molecular weight of 287.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 14199715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).