iron;1-phenylethanone

C8H8FeO — CID 70488357

IUPACiron;1-phenylethanone
SMILESCC(=O)c1ccccc1.[Fe]
InChIInChI=1S/C8H8O.Fe/c1-7(9)8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyJUUVSBWSUZSUIG-UHFFFAOYSA-N
MW176.00 g/mol
LogP1.89
Rot. Bonds1

About iron;1-phenylethanone

iron;1-phenylethanone (PubChem CID 70488357) has the molecular formula C8H8FeO and a molecular weight of 176.00 g/mol. Its IUPAC name is iron;1-phenylethanone.

Molecular Properties

Compound Nameiron;1-phenylethanone
PubChem CID70488357
Molecular FormulaC8H8FeO
Molecular Weight176.00 g/mol
Exact Mass175.99
IUPAC Nameiron;1-phenylethanone
SMILESCC(=O)c1ccccc1.[Fe]
InChIInChI=1S/C8H8O.Fe/c1-7(9)8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyJUUVSBWSUZSUIG-UHFFFAOYSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.00
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
CID 22025249
CID 22025249
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199

Frequently Asked Questions

What is the IUPAC name of iron;1-phenylethanone?
The IUPAC name of iron;1-phenylethanone (CID 70488357) is iron;1-phenylethanone.
What is the SMILES notation for iron;1-phenylethanone?
The canonical SMILES for iron;1-phenylethanone is CC(=O)c1ccccc1.[Fe].
What is the InChIKey of iron;1-phenylethanone?
The InChIKey is JUUVSBWSUZSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.Fe/c1-7(9)8-5-3-2-4-6-8;/h2-6H,1H3;.
What are the key properties of iron;1-phenylethanone?
iron;1-phenylethanone has a molecular weight of 176.00 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1-phenylethanone is sourced from PubChem (CID 70488357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).