4-(3-bromophenyl)-1-chlorobutan-2-one

C10H10BrClO — CID 39361872

IUPAC4-(3-bromophenyl)-1-chlorobutan-2-one
SMILESO=C(CCl)CCc1cccc(Br)c1
InChIInChI=1S/C10H10BrClO/c11-9-3-1-2-8(6-9)4-5-10(13)7-12/h1-3,6H,4-5,7H2
InChIKeyKSDRXOYVJGLNOM-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.19
Rot. Bonds4

About 4-(3-bromophenyl)-1-chlorobutan-2-one

4-(3-bromophenyl)-1-chlorobutan-2-one (PubChem CID 39361872) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-chlorobutan-2-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-chlorobutan-2-one
PubChem CID39361872
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name4-(3-bromophenyl)-1-chlorobutan-2-one
SMILESO=C(CCl)CCc1cccc(Br)c1
InChIInChI=1S/C10H10BrClO/c11-9-3-1-2-8(6-9)4-5-10(13)7-12/h1-3,6H,4-5,7H2
InChIKeyKSDRXOYVJGLNOM-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.19
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

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CID 12607235
3-(3-bromophenyl)propanamide
CID 20823841
3-(3-bromophenyl)propanamide;ethane
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1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
2-(3-bromophenyl)ethanol
CID 2734090
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
3-(3-bromophenyl)-N-cyanopropanamide
CID 79193690
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-chlorobutan-2-one?
The IUPAC name of 4-(3-bromophenyl)-1-chlorobutan-2-one (CID 39361872) is 4-(3-bromophenyl)-1-chlorobutan-2-one.
What is the SMILES notation for 4-(3-bromophenyl)-1-chlorobutan-2-one?
The canonical SMILES for 4-(3-bromophenyl)-1-chlorobutan-2-one is O=C(CCl)CCc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-1-chlorobutan-2-one?
The InChIKey is KSDRXOYVJGLNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c11-9-3-1-2-8(6-9)4-5-10(13)7-12/h1-3,6H,4-5,7H2.
What are the key properties of 4-(3-bromophenyl)-1-chlorobutan-2-one?
4-(3-bromophenyl)-1-chlorobutan-2-one has a molecular weight of 261.55 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-chlorobutan-2-one is sourced from PubChem (CID 39361872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).