iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride

C9H13Cl2FeN — CID 70208481

IUPACiron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride
SMILES[Cl-].[Cl-].[Fe+2].[H]/N=C1/C(C)=CC(C)=CC1C
InChIInChI=1S/C9H13N.2ClH.Fe/c1-6-4-7(2)9(10)8(3)5-6;;;/h4-5,7,10H,1-3H3;2*1H;/q;;;+2/p-2/b10-9+;;;
InChIKeyUPGJFKNQAQWVAW-WCVSPGPUSA-L
MW261.96 g/mol
LogP-3.45
Rot. Bonds

About iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride

iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride (PubChem CID 70208481) has the molecular formula C9H13Cl2FeN and a molecular weight of 261.96 g/mol. Its IUPAC name is iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride.

Molecular Properties

Compound Nameiron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride
PubChem CID70208481
Molecular FormulaC9H13Cl2FeN
Molecular Weight261.96 g/mol
Exact Mass260.98
IUPAC Nameiron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride
SMILES[Cl-].[Cl-].[Fe+2].[H]/N=C1/C(C)=CC(C)=CC1C
InChIInChI=1S/C9H13N.2ClH.Fe/c1-6-4-7(2)9(10)8(3)5-6;;;/h4-5,7,10H,1-3H3;2*1H;/q;;;+2/p-2/b10-9+;;;
InChIKeyUPGJFKNQAQWVAW-WCVSPGPUSA-L
XLogP-3.45
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.96
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride?
The IUPAC name of iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride (CID 70208481) is iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride.
What is the SMILES notation for iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride?
The canonical SMILES for iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride is [Cl-].[Cl-].[Fe+2].[H]/N=C1/C(C)=CC(C)=CC1C.
What is the InChIKey of iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride?
The InChIKey is UPGJFKNQAQWVAW-WCVSPGPUSA-L. The full InChI is InChI=1S/C9H13N.2ClH.Fe/c1-6-4-7(2)9(10)8(3)5-6;;;/h4-5,7,10H,1-3H3;2*1H;/q;;;+2/p-2/b10-9+;;;.
What are the key properties of iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride?
iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride has a molecular weight of 261.96 g/mol, XLogP of -3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2,4,6-trimethylcyclohexa-2,4-dien-1-imine;dichloride is sourced from PubChem (CID 70208481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).