2-bromo-1-(2,4-dichlorophenyl)butan-1-one

C10H9BrCl2O — CID 45358536

IUPAC2-bromo-1-(2,4-dichlorophenyl)butan-1-one
SMILESCCC(Br)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9BrCl2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3
InChIKeyYEPIPJCUGIAQRW-UHFFFAOYSA-N
MW295.99 g/mol
LogP4.35
Rot. Bonds3

About 2-bromo-1-(2,4-dichlorophenyl)butan-1-one

2-bromo-1-(2,4-dichlorophenyl)butan-1-one (PubChem CID 45358536) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dichlorophenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,4-dichlorophenyl)butan-1-one
PubChem CID45358536
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name2-bromo-1-(2,4-dichlorophenyl)butan-1-one
SMILESCCC(Br)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9BrCl2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3
InChIKeyYEPIPJCUGIAQRW-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.99
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)butan-1-one?
The IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)butan-1-one (CID 45358536) is 2-bromo-1-(2,4-dichlorophenyl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2,4-dichlorophenyl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2,4-dichlorophenyl)butan-1-one is CCC(Br)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-1-(2,4-dichlorophenyl)butan-1-one?
The InChIKey is YEPIPJCUGIAQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3.
What are the key properties of 2-bromo-1-(2,4-dichlorophenyl)butan-1-one?
2-bromo-1-(2,4-dichlorophenyl)butan-1-one has a molecular weight of 295.99 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dichlorophenyl)butan-1-one is sourced from PubChem (CID 45358536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).