2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one

C12H14Br2O — CID 107579197

IUPAC2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one
SMILESCCC(=O)C(Br)Cc1cc(C)cc(Br)c1
InChIInChI=1S/C12H14Br2O/c1-3-12(15)11(14)7-9-4-8(2)5-10(13)6-9/h4-6,11H,3,7H2,1-2H3
InChIKeyGKKLLVQJFTWJLY-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.04
Rot. Bonds4

About 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one

2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one (PubChem CID 107579197) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one
PubChem CID107579197
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one
SMILESCCC(=O)C(Br)Cc1cc(C)cc(Br)c1
InChIInChI=1S/C12H14Br2O/c1-3-12(15)11(14)7-9-4-8(2)5-10(13)6-9/h4-6,11H,3,7H2,1-2H3
InChIKeyGKKLLVQJFTWJLY-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 54.04
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-Propanone, 1-(3-bromophenyl)-
CID 88272
2-Propanone, 1-bromo-1-phenyl-
CID 90870
3,4-Dibromo-4-phenyl-2-butanone
CID 237771
2-Bromo-1-(3-bromophenyl)ethan-1-one
CID 519585
1-(4-Bromophenyl)propan-2-one
CID 736332
3-Bromo-4-phenylbutan-2-one
CID 10857168
2-Propanone, 1,3-dibromo-1,3-diphenyl-
CID 97594
1-(2-Bromophenyl)propan-2-one
CID 2734092
1-(3-Bromophenyl)propan-2-one
CID 2734093
3-(3-Bromophenyl)-5,5-dimethylcyclohex-2-en-1-one
CID 44143984
1,5-Bis(3-bromophenyl)pentan-3-one
CID 70057753
1,3,4-Tribromo-4-phenylbutan-2-one
CID 219260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one?
The IUPAC name of 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one (CID 107579197) is 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one.
What is the SMILES notation for 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one?
The canonical SMILES for 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one is CCC(=O)C(Br)Cc1cc(C)cc(Br)c1.
What is the InChIKey of 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one?
The InChIKey is GKKLLVQJFTWJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-3-12(15)11(14)7-9-4-8(2)5-10(13)6-9/h4-6,11H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one?
2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one has a molecular weight of 334.05 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one is sourced from PubChem (CID 107579197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).