3-bromo-4-(2,3-dichlorophenyl)pentan-2-one

C11H11BrCl2O — CID 64719825

IUPAC3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H11BrCl2O/c1-6(10(12)7(2)15)8-4-3-5-9(13)11(8)14/h3-6,10H,1-2H3
InChIKeyPSOIMCFINVVBFM-UHFFFAOYSA-N
MW310.02 g/mol
LogP4.45
Rot. Bonds3

About 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one

3-bromo-4-(2,3-dichlorophenyl)pentan-2-one (PubChem CID 64719825) has the molecular formula C11H11BrCl2O and a molecular weight of 310.02 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
PubChem CID64719825
Molecular FormulaC11H11BrCl2O
Molecular Weight310.02 g/mol
Exact Mass307.94
IUPAC Name3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H11BrCl2O/c1-6(10(12)7(2)15)8-4-3-5-9(13)11(8)14/h3-6,10H,1-2H3
InChIKeyPSOIMCFINVVBFM-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.02
LogP ≤ 54.45
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

3-bromo-4-(2-bromo-3-chlorophenyl)pentan-2-one
CID 103481508
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one
CID 130499590
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
[(1S,2S)-1-(2,3-dichlorophenyl)-1-methoxypropan-2-yl] acetate
CID 118683201
3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
CID 64720279
(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane
CID 158468254
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
2-[1-(2,3-dichlorophenyl)ethylamino]propanoic acid
CID 103914711
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate
CID 70890943
N-[3-[1-(2,3-dichlorophenyl)ethylamino]phenyl]acetamide
CID 103930892

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one (CID 64719825) is 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one is CC(=O)C(Br)C(C)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one?
The InChIKey is PSOIMCFINVVBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2O/c1-6(10(12)7(2)15)8-4-3-5-9(13)11(8)14/h3-6,10H,1-2H3.
What are the key properties of 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one?
3-bromo-4-(2,3-dichlorophenyl)pentan-2-one has a molecular weight of 310.02 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,3-dichlorophenyl)pentan-2-one is sourced from PubChem (CID 64719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).