1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one

C12H12BrClO — CID 115781266

IUPAC1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClO/c1-3-8(2)6-12(15)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyCGQJHRMFOAOSMX-UHFFFAOYSA-N
MW287.58 g/mol
LogP4.64
Rot. Bonds4

About 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one

1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one (PubChem CID 115781266) has the molecular formula C12H12BrClO and a molecular weight of 287.58 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one
PubChem CID115781266
Molecular FormulaC12H12BrClO
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClO/c1-3-8(2)6-12(15)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyCGQJHRMFOAOSMX-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one
CID 116609985
1-(4-bromo-3-chlorophenyl)-2-phenylethanone
CID 81296102
3-methylidene-1-(2-methyl-4-pyridinyl)pentan-1-one
CID 106754699
1-(4-bromo-3-chlorophenyl)-2-(2,3-dichlorophenyl)ethanone
CID 107311568
1-(4-bromo-3-chlorophenyl)-2-(2,4-dichlorophenyl)ethanone
CID 114967193
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
4-bromo-3-chloro-N-(2-methylbutyl)benzamide
CID 81308083
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
4-bromo-3-chloro-N-(4-propylcyclohexyl)benzamide
CID 81308175
4-bromo-3-chloro-N-(2-ethylcyclopropyl)benzamide
CID 103773539
1-(4-bromo-3-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974360

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one (CID 115781266) is 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one is C=C(CC)CC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one?
The InChIKey is CGQJHRMFOAOSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO/c1-3-8(2)6-12(15)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one?
1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one has a molecular weight of 287.58 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-methylidenepentan-1-one is sourced from PubChem (CID 115781266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).