2-bromo-1-(2-propylphenyl)ethanone

C11H13BrO — CID 22121427

IUPAC2-bromo-1-(2-propylphenyl)ethanone
SMILESCCCc1ccccc1C(=O)CBr
InChIInChI=1S/C11H13BrO/c1-2-5-9-6-3-4-7-10(9)11(13)8-12/h3-4,6-7H,2,5,8H2,1H3
InChIKeyJSUMDWHUYGNTAV-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.22
Rot. Bonds4

About 2-bromo-1-(2-propylphenyl)ethanone

2-bromo-1-(2-propylphenyl)ethanone (PubChem CID 22121427) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-bromo-1-(2-propylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-propylphenyl)ethanone
PubChem CID22121427
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name2-bromo-1-(2-propylphenyl)ethanone
SMILESCCCc1ccccc1C(=O)CBr
InChIInChI=1S/C11H13BrO/c1-2-5-9-6-3-4-7-10(9)11(13)8-12/h3-4,6-7H,2,5,8H2,1H3
InChIKeyJSUMDWHUYGNTAV-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.22
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

2-bromo-1-(3-propylazulen-1-yl)ethanone
CID 10902381
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
barium(2+);bis(2-propylbenzoate)
CID 101299930
1-(2-propylphenyl)ethenol
CID 89240118
2-propylbenzohydrazide
CID 140653675
2-bromo-1-(2-bromo-3-ethylphenyl)ethanone
CID 130066516
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259
1-(2-bromoethyl)-2-propylbenzene
CID 70218831
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
methane;methyl 2-propylbenzoate
CID 167647144
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
1-(2-bromo-3-propylphenyl)propan-1-one
CID 174502148

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-propylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-propylphenyl)ethanone (CID 22121427) is 2-bromo-1-(2-propylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-propylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-propylphenyl)ethanone is CCCc1ccccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-propylphenyl)ethanone?
The InChIKey is JSUMDWHUYGNTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-2-5-9-6-3-4-7-10(9)11(13)8-12/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 2-bromo-1-(2-propylphenyl)ethanone?
2-bromo-1-(2-propylphenyl)ethanone has a molecular weight of 241.13 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-propylphenyl)ethanone is sourced from PubChem (CID 22121427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).