1,2-diphenylethane-1,2-dione bromide

C14H10BrO2- — CID 86754555

IUPAC1,2-diphenylethane-1,2-dione bromide
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C14H10O2.BrH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10H;1H/p-1
InChIKeyVAFPRCWARSDSIM-UHFFFAOYSA-M
MW290.14 g/mol
LogP-0.24
Rot. Bonds3

About 1,2-diphenylethane-1,2-dione bromide

1,2-diphenylethane-1,2-dione bromide (PubChem CID 86754555) has the molecular formula C14H10BrO2- and a molecular weight of 290.14 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione bromide.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione bromide
PubChem CID86754555
Molecular FormulaC14H10BrO2-
Molecular Weight290.14 g/mol
Exact Mass288.99
IUPAC Name1,2-diphenylethane-1,2-dione bromide
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C14H10O2.BrH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10H;1H/p-1
InChIKeyVAFPRCWARSDSIM-UHFFFAOYSA-M
XLogP-0.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
ethane;1-phenylpropane-1,2-dione
CID 91588764
diphenylmethanone
CID 3102
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746
2,3-dioxo-3-phenylpropanoyl chloride
CID 87558488

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione bromide?
The IUPAC name of 1,2-diphenylethane-1,2-dione bromide (CID 86754555) is 1,2-diphenylethane-1,2-dione bromide.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione bromide?
The canonical SMILES for 1,2-diphenylethane-1,2-dione bromide is O=C(C(=O)c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 1,2-diphenylethane-1,2-dione bromide?
The InChIKey is VAFPRCWARSDSIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O2.BrH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10H;1H/p-1.
What are the key properties of 1,2-diphenylethane-1,2-dione bromide?
1,2-diphenylethane-1,2-dione bromide has a molecular weight of 290.14 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione bromide is sourced from PubChem (CID 86754555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).