1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one

C12H15BrO3 — CID 116859802

IUPAC1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one
SMILESCOc1cc(C)c(C(Br)C(C)=O)cc1OC
InChIInChI=1S/C12H15BrO3/c1-7-5-10(15-3)11(16-4)6-9(7)12(13)8(2)14/h5-6,12H,1-4H3
InChIKeyQGZGEQLQYJRQCJ-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.04
Rot. Bonds4

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

1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one (PubChem CID 116859802) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one
PubChem CID116859802
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one
SMILESCOc1cc(C)c(C(Br)C(C)=O)cc1OC
InChIInChI=1S/C12H15BrO3/c1-7-5-10(15-3)11(16-4)6-9(7)12(13)8(2)14/h5-6,12H,1-4H3
InChIKeyQGZGEQLQYJRQCJ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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-bromo-1-(2-methoxy-4-methylphenyl)propan-2-one
CID 130779045
1-(4,5-dimethoxy-2-methylphenyl)-1-(dimethylamino)propan-2-one
CID 116859967
1-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N-methylmethanamine
CID 116961940
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 116915074
2-chloro-1-(4,5-dimethoxy-2-methylphenyl)propan-1-ol
CID 116863696
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
(1R)-1-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-one
CID 46848158
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-methylpropanamide
CID 46485721
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one (CID 116859802) is 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one is COc1cc(C)c(C(Br)C(C)=O)cc1OC.
What is the InChIKey of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one?
The InChIKey is QGZGEQLQYJRQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-5-10(15-3)11(16-4)6-9(7)12(13)8(2)14/h5-6,12H,1-4H3.
What are the key properties of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one?
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one has a molecular weight of 287.15 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one is sourced from PubChem (CID 116859802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).