1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one

C11H12Br2O2 — CID 131402143

IUPAC1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one
SMILESCOc1cc(CBr)cc(C(Br)C(C)=O)c1
InChIInChI=1S/C11H12Br2O2/c1-7(14)11(13)9-3-8(6-12)4-10(5-9)15-2/h3-5,11H,6H2,1-2H3
InChIKeyRQZFSBZTDVKYNW-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.62
Rot. Bonds4

About 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one

1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one (PubChem CID 131402143) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one
PubChem CID131402143
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one
SMILESCOc1cc(CBr)cc(C(Br)C(C)=O)c1
InChIInChI=1S/C11H12Br2O2/c1-7(14)11(13)9-3-8(6-12)4-10(5-9)15-2/h3-5,11H,6H2,1-2H3
InChIKeyRQZFSBZTDVKYNW-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
CID 131256210
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
1-(bromomethyl)-3-methoxy-5-(2-methoxyethoxymethyl)benzene
CID 58005605
1-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-2-one
CID 131597711
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615894
2-amino-2-[3-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117323071
[3-(bromomethyl)-5-methoxyphenyl]hydrazine
CID 130837760
2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid
CID 115004273
1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one
CID 131054446
1-bromo-1-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 131054434
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one
CID 116859802

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one (CID 131402143) is 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one is COc1cc(CBr)cc(C(Br)C(C)=O)c1.
What is the InChIKey of 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one?
The InChIKey is RQZFSBZTDVKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-7(14)11(13)9-3-8(6-12)4-10(5-9)15-2/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one?
1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one has a molecular weight of 336.02 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one is sourced from PubChem (CID 131402143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).