1-(4-bromo-3-methylphenyl)but-3-en-1-one

C11H11BrO — CID 114964272

IUPAC1-(4-bromo-3-methylphenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H11BrO/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7H,1,4H2,2H3
InChIKeyFWOHBAXSZHYUKS-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.52
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)but-3-en-1-one

1-(4-bromo-3-methylphenyl)but-3-en-1-one (PubChem CID 114964272) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)but-3-en-1-one
PubChem CID114964272
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-(4-bromo-3-methylphenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H11BrO/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7H,1,4H2,2H3
InChIKeyFWOHBAXSZHYUKS-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.52
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-bromo-3-methylphenyl)pentan-1-one
CID 54759050
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
1-(2-methyl-4-pyridinyl)but-3-en-1-one
CID 106754566
2-(5-bromo-2-methoxyphenyl)-1-(4-bromo-3-methylphenyl)ethanone
CID 114964515
1-(4-bromo-3-methylphenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 114967726
ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate
CID 155009595
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)but-3-en-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)but-3-en-1-one (CID 114964272) is 1-(4-bromo-3-methylphenyl)but-3-en-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)but-3-en-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)but-3-en-1-one is C=CCC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)but-3-en-1-one?
The InChIKey is FWOHBAXSZHYUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c1-3-4-11(13)9-5-6-10(12)8(2)7-9/h3,5-7H,1,4H2,2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)but-3-en-1-one?
1-(4-bromo-3-methylphenyl)but-3-en-1-one has a molecular weight of 239.11 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 114964272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).