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

C11H13BrO2 — CID 135743351

IUPAC3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
SMILESCOc1ccc(C)c(C(=O)CCBr)c1
InChIInChI=1S/C11H13BrO2/c1-8-3-4-9(14-2)7-10(8)11(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKeyUFPOEYIMVRXRAO-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.97
Rot. Bonds4

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

3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one (PubChem CID 135743351) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
PubChem CID135743351
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
SMILESCOc1ccc(C)c(C(=O)CCBr)c1
InChIInChI=1S/C11H13BrO2/c1-8-3-4-9(14-2)7-10(8)11(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKeyUFPOEYIMVRXRAO-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(5-methoxy-2-methylphenyl)ethanone
CID 19880580
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
CID 134638047
1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82050632
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
3-bromo-N-(5-methoxy-2-methylphenyl)propanamide
CID 130496323
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 135741178
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
3-bromo-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
CID 145125132
1-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)ethanone
CID 43337271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one (CID 135743351) is 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one is COc1ccc(C)c(C(=O)CCBr)c1.
What is the InChIKey of 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one?
The InChIKey is UFPOEYIMVRXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-3-4-9(14-2)7-10(8)11(13)5-6-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one?
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one is sourced from PubChem (CID 135743351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).