dichloroiron;isoquinoline

C9H7Cl2FeN — CID 157065360

IUPACdichloroiron;isoquinoline
SMILESCl[Fe]Cl.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.2ClH.Fe/c1-2-4-9-7-10-6-5-8(9)3-1;;;/h1-7H;2*1H;/q;;;+2/p-2
InChIKeyABUVHZWPXAJYLA-UHFFFAOYSA-L
MW255.91 g/mol
LogP3.61
Rot. Bonds

About dichloroiron;isoquinoline

dichloroiron;isoquinoline (PubChem CID 157065360) has the molecular formula C9H7Cl2FeN and a molecular weight of 255.91 g/mol. Its IUPAC name is dichloroiron;isoquinoline.

Molecular Properties

Compound Namedichloroiron;isoquinoline
PubChem CID157065360
Molecular FormulaC9H7Cl2FeN
Molecular Weight255.91 g/mol
Exact Mass254.93
IUPAC Namedichloroiron;isoquinoline
SMILESCl[Fe]Cl.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.2ClH.Fe/c1-2-4-9-7-10-6-5-8(9)3-1;;;/h1-7H;2*1H;/q;;;+2/p-2
InChIKeyABUVHZWPXAJYLA-UHFFFAOYSA-L
XLogP3.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.91
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 dichloroiron;isoquinoline?
The IUPAC name of dichloroiron;isoquinoline (CID 157065360) is dichloroiron;isoquinoline.
What is the SMILES notation for dichloroiron;isoquinoline?
The canonical SMILES for dichloroiron;isoquinoline is Cl[Fe]Cl.c1ccc2cnccc2c1.
What is the InChIKey of dichloroiron;isoquinoline?
The InChIKey is ABUVHZWPXAJYLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7N.2ClH.Fe/c1-2-4-9-7-10-6-5-8(9)3-1;;;/h1-7H;2*1H;/q;;;+2/p-2.
What are the key properties of dichloroiron;isoquinoline?
dichloroiron;isoquinoline has a molecular weight of 255.91 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;isoquinoline is sourced from PubChem (CID 157065360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).