3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione

C12H13BrO2 — CID 82134238

IUPAC3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
SMILESCC(C)c1ccc(C(=O)C(=O)CBr)cc1
InChIInChI=1S/C12H13BrO2/c1-8(2)9-3-5-10(6-4-9)12(15)11(14)7-13/h3-6,8H,7H2,1-2H3
InChIKeyVQSHUIKJQXKRCE-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.96
Rot. Bonds4

About 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione

3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione (PubChem CID 82134238) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
PubChem CID82134238
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
SMILESCC(C)c1ccc(C(=O)C(=O)CBr)cc1
InChIInChI=1S/C12H13BrO2/c1-8(2)9-3-5-10(6-4-9)12(15)11(14)7-13/h3-6,8H,7H2,1-2H3
InChIKeyVQSHUIKJQXKRCE-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-propan-2-ylphenyl)but-2-en-1-one
CID 123351544
3-bromo-1-(4-propan-2-ylsulfanylphenyl)propane-1,2-dione
CID 116822764
3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822755
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
lithium 4-propan-2-ylbenzoate
CID 58547643
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2,2-difluoro-1-(4-propan-2-ylphenyl)ethanone
CID 91636257
2-oxo-2-[4-(4-propan-2-ylphenyl)phenyl]acetamide
CID 144811591
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
2-(methylsulfanylmethyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 177446300

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione (CID 82134238) is 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione is CC(C)c1ccc(C(=O)C(=O)CBr)cc1.
What is the InChIKey of 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione?
The InChIKey is VQSHUIKJQXKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-8(2)9-3-5-10(6-4-9)12(15)11(14)7-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione?
3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione has a molecular weight of 269.14 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione is sourced from PubChem (CID 82134238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).