1,2-diphenylethane-1,2-dione;iron

C14H10FeO2 — CID 70488368

IUPAC1,2-diphenylethane-1,2-dione;iron
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.[Fe]
InChIInChI=1S/C14H10O2.Fe/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10H;
InChIKeyKMZUREYCGGEWFQ-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.75
Rot. Bonds3

About 1,2-diphenylethane-1,2-dione;iron

1,2-diphenylethane-1,2-dione;iron (PubChem CID 70488368) has the molecular formula C14H10FeO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;iron.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;iron
PubChem CID70488368
Molecular FormulaC14H10FeO2
Molecular Weight266.08 g/mol
Exact Mass266.00
IUPAC Name1,2-diphenylethane-1,2-dione;iron
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.[Fe]
InChIInChI=1S/C14H10O2.Fe/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10H;
InChIKeyKMZUREYCGGEWFQ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.75
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,2-diphenylethane-1,2-dione;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
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
iron;1-phenylethanone
CID 70488357
2,3-dioxo-3-phenylpropanoyl chloride
CID 87558488

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione;iron?
The IUPAC name of 1,2-diphenylethane-1,2-dione;iron (CID 70488368) is 1,2-diphenylethane-1,2-dione;iron.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;iron?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;iron is O=C(C(=O)c1ccccc1)c1ccccc1.[Fe].
What is the InChIKey of 1,2-diphenylethane-1,2-dione;iron?
The InChIKey is KMZUREYCGGEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.Fe/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10H;.
What are the key properties of 1,2-diphenylethane-1,2-dione;iron?
1,2-diphenylethane-1,2-dione;iron has a molecular weight of 266.08 g/mol, XLogP of 2.75, 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;iron is sourced from PubChem (CID 70488368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).