3-bromo-1-phenylbutane-1,2-dione

C10H9BrO2 — CID 23455643

IUPAC3-bromo-1-phenylbutane-1,2-dione
SMILESCC(Br)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C10H9BrO2/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGYDFCWBQERPWDZ-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.22
Rot. Bonds3

About 3-bromo-1-phenylbutane-1,2-dione

3-bromo-1-phenylbutane-1,2-dione (PubChem CID 23455643) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 3-bromo-1-phenylbutane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-phenylbutane-1,2-dione
PubChem CID23455643
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name3-bromo-1-phenylbutane-1,2-dione
SMILESCC(Br)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C10H9BrO2/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGYDFCWBQERPWDZ-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-bromo-4,4,4-trifluoro-1-phenylbutane-1,2-dione
CID 19861152
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
(2,3-dibromo-1-phenylbut-1-enyl)benzene
CID 13149982
(3R)-2-methylidene-1,3-diphenylbutan-1-one
CID 10014345
1,4-diphenylpentane-1,2-dione
CID 141286751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-phenylbutane-1,2-dione?
The IUPAC name of 3-bromo-1-phenylbutane-1,2-dione (CID 23455643) is 3-bromo-1-phenylbutane-1,2-dione.
What is the SMILES notation for 3-bromo-1-phenylbutane-1,2-dione?
The canonical SMILES for 3-bromo-1-phenylbutane-1,2-dione is CC(Br)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 3-bromo-1-phenylbutane-1,2-dione?
The InChIKey is GYDFCWBQERPWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 3-bromo-1-phenylbutane-1,2-dione?
3-bromo-1-phenylbutane-1,2-dione has a molecular weight of 241.08 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-phenylbutane-1,2-dione is sourced from PubChem (CID 23455643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).