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

C11H13BrO2 — CID 170561700

IUPAC1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one
SMILESCc1ccc(COCC(=O)CBr)cc1
InChIInChI=1S/C11H13BrO2/c1-9-2-4-10(5-3-9)7-14-8-11(13)6-12/h2-5H,6-8H2,1H3
InChIKeyZMKLVECYEAAWIL-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.48
Rot. Bonds5

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

1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one (PubChem CID 170561700) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one
PubChem CID170561700
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one
SMILESCc1ccc(COCC(=O)CBr)cc1
InChIInChI=1S/C11H13BrO2/c1-9-2-4-10(5-3-9)7-14-8-11(13)6-12/h2-5H,6-8H2,1H3
InChIKeyZMKLVECYEAAWIL-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.48
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

1-methyl-4-(2-methylprop-2-enoxymethyl)benzene
CID 10702431
N',N'-dimethyl-2-[(4-methylphenyl)methoxy]acetohydrazide
CID 116847839
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
CID 18172568
1-(iodomethoxymethyl)-4-methylbenzene
CID 146521641
methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate
CID 166874391
1-[(4-chlorophenyl)methoxy]pentan-2-one
CID 65126623
1-chloro-3-[(4-chlorophenyl)methoxy]propan-2-one
CID 170561692
1-(methylamino)-3-[3-(4-methylphenyl)propoxy]propan-2-one
CID 171071287
2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid
CID 70459180
1-[(4-fluorophenyl)methoxy]hexan-2-one
CID 145231574
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one?
The IUPAC name of 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one (CID 170561700) is 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one.
What is the SMILES notation for 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one?
The canonical SMILES for 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one is Cc1ccc(COCC(=O)CBr)cc1.
What is the InChIKey of 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one?
The InChIKey is ZMKLVECYEAAWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-9-2-4-10(5-3-9)7-14-8-11(13)6-12/h2-5H,6-8H2,1H3.
What are the key properties of 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one?
1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one has a molecular weight of 257.13 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one is sourced from PubChem (CID 170561700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).