3-(4-bromophenyl)pentane-2,4-dione

C11H11BrO2 — CID 14816158

IUPAC3-(4-bromophenyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-7(13)11(8(2)14)9-3-5-10(12)6-4-9/h3-6,11H,1-2H3
InChIKeyKXLKREYVWSBIGN-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.71
Rot. Bonds3

About 3-(4-bromophenyl)pentane-2,4-dione

3-(4-bromophenyl)pentane-2,4-dione (PubChem CID 14816158) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)pentane-2,4-dione
PubChem CID14816158
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name3-(4-bromophenyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-7(13)11(8(2)14)9-3-5-10(12)6-4-9/h3-6,11H,1-2H3
InChIKeyKXLKREYVWSBIGN-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-bromophenyl)butane-1,3-dione
CID 57266867
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
2-amino-2-(4-bromophenyl)acetamide;ethane
CID 163255777
(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
CID 124638004
4-bromophenol;propan-2-one
CID 159519673
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)pentane-2,4-dione?
The IUPAC name of 3-(4-bromophenyl)pentane-2,4-dione (CID 14816158) is 3-(4-bromophenyl)pentane-2,4-dione.
What is the SMILES notation for 3-(4-bromophenyl)pentane-2,4-dione?
The canonical SMILES for 3-(4-bromophenyl)pentane-2,4-dione is CC(=O)C(C(C)=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)pentane-2,4-dione?
The InChIKey is KXLKREYVWSBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-7(13)11(8(2)14)9-3-5-10(12)6-4-9/h3-6,11H,1-2H3.
What are the key properties of 3-(4-bromophenyl)pentane-2,4-dione?
3-(4-bromophenyl)pentane-2,4-dione has a molecular weight of 255.11 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)pentane-2,4-dione is sourced from PubChem (CID 14816158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).