dichloroiron;pentane-2,4-dione

C5H8Cl2FeO2 — CID 161133421

IUPACdichloroiron;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.Cl[Fe]Cl
InChIInChI=1S/C5H8O2.2ClH.Fe/c1-4(6)3-5(2)7;;;/h3H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyUMMKXNGFDWXCHN-UHFFFAOYSA-L
MW226.87 g/mol
LogP1.93
Rot. Bonds2

About dichloroiron;pentane-2,4-dione

dichloroiron;pentane-2,4-dione (PubChem CID 161133421) has the molecular formula C5H8Cl2FeO2 and a molecular weight of 226.87 g/mol. Its IUPAC name is dichloroiron;pentane-2,4-dione.

Molecular Properties

Compound Namedichloroiron;pentane-2,4-dione
PubChem CID161133421
Molecular FormulaC5H8Cl2FeO2
Molecular Weight226.87 g/mol
Exact Mass225.93
IUPAC Namedichloroiron;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.Cl[Fe]Cl
InChIInChI=1S/C5H8O2.2ClH.Fe/c1-4(6)3-5(2)7;;;/h3H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyUMMKXNGFDWXCHN-UHFFFAOYSA-L
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.87
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lithium pentane-2,4-dione
CID 86735745
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
potassium pentane-2,4-dione
CID 19762724
barium(2+);pentane-2,4-dione
CID 23298949
CID 15855332
CID 15855332
nickel;pentane-2,4-dione
CID 158705791
silver pentane-2,4-dione
CID 21252539
CID 87579488
CID 87579488
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371

Frequently Asked Questions

What is the IUPAC name of dichloroiron;pentane-2,4-dione?
The IUPAC name of dichloroiron;pentane-2,4-dione (CID 161133421) is dichloroiron;pentane-2,4-dione.
What is the SMILES notation for dichloroiron;pentane-2,4-dione?
The canonical SMILES for dichloroiron;pentane-2,4-dione is CC(=O)CC(C)=O.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;pentane-2,4-dione?
The InChIKey is UMMKXNGFDWXCHN-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O2.2ClH.Fe/c1-4(6)3-5(2)7;;;/h3H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichloroiron;pentane-2,4-dione?
dichloroiron;pentane-2,4-dione has a molecular weight of 226.87 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;pentane-2,4-dione is sourced from PubChem (CID 161133421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).