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

C11H13BrO — CID 131190669

IUPAC1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CBr)c(C)c1
InChIInChI=1S/C11H13BrO/c1-8-5-10(6-9(2)13)3-4-11(8)7-12/h3-5H,6-7H2,1-2H3
InChIKeyORBAYXJJXVRHTF-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.02
Rot. Bonds3

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

1-[4-(bromomethyl)-3-methylphenyl]propan-2-one (PubChem CID 131190669) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
PubChem CID131190669
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CBr)c(C)c1
InChIInChI=1S/C11H13BrO/c1-8-5-10(6-9(2)13)3-4-11(8)7-12/h3-5H,6-7H2,1-2H3
InChIKeyORBAYXJJXVRHTF-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
1-[3-bromo-4-(1-fluoroethyl)phenyl]propan-2-one
CID 84709740
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
CID 176900475
2-methyl-5-(2-oxopropyl)benzaldehyde
CID 131034099
1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
1-[2-methyl-4-[3-methyl-4-(2-oxopropyl)phenyl]phenyl]propan-2-one
CID 158039804
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
CID 83903584
1-(4-ethyl-3-fluorophenyl)propan-2-one
CID 118824683

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one?
The IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one (CID 131190669) is 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one.
What is the SMILES notation for 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one?
The canonical SMILES for 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one is CC(=O)Cc1ccc(CBr)c(C)c1.
What is the InChIKey of 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one?
The InChIKey is ORBAYXJJXVRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-8-5-10(6-9(2)13)3-4-11(8)7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one?
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one has a molecular weight of 241.13 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-methylphenyl]propan-2-one is sourced from PubChem (CID 131190669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).