iron;methanidylbenzene;hydrate

C7H9FeO- — CID 174771538

IUPACiron;methanidylbenzene;hydrate
SMILESO.[CH2-]c1ccccc1.[Fe]
InChIInChI=1S/C7H7.Fe.H2O/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;;1H2/q-1;;
InChIKeyABXSCDCQNCLJMT-UHFFFAOYSA-N
MW164.99 g/mol
LogP1.04
Rot. Bonds

About iron;methanidylbenzene;hydrate

iron;methanidylbenzene;hydrate (PubChem CID 174771538) has the molecular formula C7H9FeO- and a molecular weight of 164.99 g/mol. Its IUPAC name is iron;methanidylbenzene;hydrate.

Molecular Properties

Compound Nameiron;methanidylbenzene;hydrate
PubChem CID174771538
Molecular FormulaC7H9FeO-
Molecular Weight164.99 g/mol
Exact Mass165.00
IUPAC Nameiron;methanidylbenzene;hydrate
SMILESO.[CH2-]c1ccccc1.[Fe]
InChIInChI=1S/C7H7.Fe.H2O/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;;1H2/q-1;;
InChIKeyABXSCDCQNCLJMT-UHFFFAOYSA-N
XLogP1.04
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;methanidylbenzene;hydrate?
The IUPAC name of iron;methanidylbenzene;hydrate (CID 174771538) is iron;methanidylbenzene;hydrate.
What is the SMILES notation for iron;methanidylbenzene;hydrate?
The canonical SMILES for iron;methanidylbenzene;hydrate is O.[CH2-]c1ccccc1.[Fe].
What is the InChIKey of iron;methanidylbenzene;hydrate?
The InChIKey is ABXSCDCQNCLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7.Fe.H2O/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;;1H2/q-1;;.
What are the key properties of iron;methanidylbenzene;hydrate?
iron;methanidylbenzene;hydrate has a molecular weight of 164.99 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron;methanidylbenzene;hydrate is sourced from PubChem (CID 174771538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).