iron;1,1,2-trichloroethene

C2HCl3Fe — CID 87567250

IUPACiron;1,1,2-trichloroethene
SMILESClC=C(Cl)Cl.[Fe]
InChIInChI=1S/C2HCl3.Fe/c3-1-2(4)5;/h1H;
InChIKeyLLHITCBVCUPTBV-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.50
Rot. Bonds

About iron;1,1,2-trichloroethene

iron;1,1,2-trichloroethene (PubChem CID 87567250) has the molecular formula C2HCl3Fe and a molecular weight of 187.23 g/mol. Its IUPAC name is iron;1,1,2-trichloroethene.

Molecular Properties

Compound Nameiron;1,1,2-trichloroethene
PubChem CID87567250
Molecular FormulaC2HCl3Fe
Molecular Weight187.23 g/mol
Exact Mass185.85
IUPAC Nameiron;1,1,2-trichloroethene
SMILESClC=C(Cl)Cl.[Fe]
InChIInChI=1S/C2HCl3.Fe/c3-1-2(4)5;/h1H;
InChIKeyLLHITCBVCUPTBV-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron;1,1,2-trichloroethene?
The IUPAC name of iron;1,1,2-trichloroethene (CID 87567250) is iron;1,1,2-trichloroethene.
What is the SMILES notation for iron;1,1,2-trichloroethene?
The canonical SMILES for iron;1,1,2-trichloroethene is ClC=C(Cl)Cl.[Fe].
What is the InChIKey of iron;1,1,2-trichloroethene?
The InChIKey is LLHITCBVCUPTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3.Fe/c3-1-2(4)5;/h1H;.
What are the key properties of iron;1,1,2-trichloroethene?
iron;1,1,2-trichloroethene has a molecular weight of 187.23 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1,1,2-trichloroethene is sourced from PubChem (CID 87567250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).