hexakis(formonitrile);iron;hydrate

C6H8FeN6O — CID 174883697

IUPAChexakis(formonitrile);iron;hydrate
SMILESC#N.C#N.C#N.C#N.C#N.C#N.O.[Fe]
InChIInChI=1S/6CHN.Fe.H2O/c6*1-2;;/h6*1H;;1H2
InChIKeyQKPIBTUJYDPXFR-UHFFFAOYSA-N
MW236.02 g/mol
LogP0.01
Rot. Bonds

About hexakis(formonitrile);iron;hydrate

hexakis(formonitrile);iron;hydrate (PubChem CID 174883697) has the molecular formula C6H8FeN6O and a molecular weight of 236.02 g/mol. Its IUPAC name is hexakis(formonitrile);iron;hydrate.

Molecular Properties

Compound Namehexakis(formonitrile);iron;hydrate
PubChem CID174883697
Molecular FormulaC6H8FeN6O
Molecular Weight236.02 g/mol
Exact Mass236.01
IUPAC Namehexakis(formonitrile);iron;hydrate
SMILESC#N.C#N.C#N.C#N.C#N.C#N.O.[Fe]
InChIInChI=1S/6CHN.Fe.H2O/c6*1-2;;/h6*1H;;1H2
InChIKeyQKPIBTUJYDPXFR-UHFFFAOYSA-N
XLogP0.01
TPSA174.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 hexakis(formonitrile);iron;hydrate?
The IUPAC name of hexakis(formonitrile);iron;hydrate (CID 174883697) is hexakis(formonitrile);iron;hydrate.
What is the SMILES notation for hexakis(formonitrile);iron;hydrate?
The canonical SMILES for hexakis(formonitrile);iron;hydrate is C#N.C#N.C#N.C#N.C#N.C#N.O.[Fe].
What is the InChIKey of hexakis(formonitrile);iron;hydrate?
The InChIKey is QKPIBTUJYDPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/6CHN.Fe.H2O/c6*1-2;;/h6*1H;;1H2.
What are the key properties of hexakis(formonitrile);iron;hydrate?
hexakis(formonitrile);iron;hydrate has a molecular weight of 236.02 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(formonitrile);iron;hydrate is sourced from PubChem (CID 174883697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).