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

C10H9BrCl2O — CID 62394098

IUPAC3-bromo-4-(2,3-dichlorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C10H9BrCl2O/c1-6(14)8(11)5-7-3-2-4-9(12)10(7)13/h2-4,8H,5H2,1H3
InChIKeySCQPUPWPWCYUKB-UHFFFAOYSA-N
MW295.99 g/mol
LogP3.89
Rot. Bonds3

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

3-bromo-4-(2,3-dichlorophenyl)butan-2-one (PubChem CID 62394098) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dichlorophenyl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2,3-dichlorophenyl)butan-2-one
PubChem CID62394098
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name3-bromo-4-(2,3-dichlorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C10H9BrCl2O/c1-6(14)8(11)5-7-3-2-4-9(12)10(7)13/h2-4,8H,5H2,1H3
InChIKeySCQPUPWPWCYUKB-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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-chlorophenyl)butan-2-one
CID 62395500
3-bromo-4-(2-bromo-3-chlorophenyl)butan-2-one
CID 103481506
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
CID 83969977
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 94693271
1-(2,3-dichlorophenyl)-3-methylbut-3-en-2-one
CID 107308061
1-(2,3-dichlorophenyl)propane-2-thiol
CID 169111936
1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene
CID 107309498
1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
CID 131076975

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dichlorophenyl)butan-2-one?
The IUPAC name of 3-bromo-4-(2,3-dichlorophenyl)butan-2-one (CID 62394098) is 3-bromo-4-(2,3-dichlorophenyl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(2,3-dichlorophenyl)butan-2-one?
The canonical SMILES for 3-bromo-4-(2,3-dichlorophenyl)butan-2-one is CC(=O)C(Br)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 3-bromo-4-(2,3-dichlorophenyl)butan-2-one?
The InChIKey is SCQPUPWPWCYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c1-6(14)8(11)5-7-3-2-4-9(12)10(7)13/h2-4,8H,5H2,1H3.
What are the key properties of 3-bromo-4-(2,3-dichlorophenyl)butan-2-one?
3-bromo-4-(2,3-dichlorophenyl)butan-2-one has a molecular weight of 295.99 g/mol, XLogP of 3.89, 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)butan-2-one is sourced from PubChem (CID 62394098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).