1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one

C11H13BrO2 — CID 84805482

IUPAC1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)cc(C)c1Br
InChIInChI=1S/C11H13BrO2/c1-7-4-9(5-8(2)13)6-10(14-3)11(7)12/h4,6H,5H2,1-3H3
InChIKeyYZRDYFBIHJFNMZ-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one

1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one (PubChem CID 84805482) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one
PubChem CID84805482
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)cc(C)c1Br
InChIInChI=1S/C11H13BrO2/c1-7-4-9(5-8(2)13)6-10(14-3)11(7)12/h4,6H,5H2,1-3H3
InChIKeyYZRDYFBIHJFNMZ-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-3-methoxy-5-methylphenyl)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-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
methyl 2-[4-bromo-3-(difluoromethoxy)-5-methylphenyl]acetate
CID 171014004
1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
2-(4-fluoro-3-methoxy-5-methylphenyl)acetic acid
CID 117287612
N-(3-bromo-4-methoxy-2,6-dimethylphenyl)acetamide
CID 155615406
1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
CID 58452209
2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid
CID 171011048
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
CID 84814222

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one?
The IUPAC name of 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one (CID 84805482) is 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one is COc1cc(CC(C)=O)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one?
The InChIKey is YZRDYFBIHJFNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-4-9(5-8(2)13)6-10(14-3)11(7)12/h4,6H,5H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one?
1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one is sourced from PubChem (CID 84805482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).