iron;2-oxopropanoyl benzoate

C10H8FeO4 — CID 174449626

IUPACiron;2-oxopropanoyl benzoate
SMILESCC(=O)C(=O)OC(=O)c1ccccc1.[Fe]
InChIInChI=1S/C10H8O4.Fe/c1-7(11)9(12)14-10(13)8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyRZRSUQZCCRMDKW-UHFFFAOYSA-N
MW248.01 g/mol
LogP0.96
Rot. Bonds2

About iron;2-oxopropanoyl benzoate

iron;2-oxopropanoyl benzoate (PubChem CID 174449626) has the molecular formula C10H8FeO4 and a molecular weight of 248.01 g/mol. Its IUPAC name is iron;2-oxopropanoyl benzoate.

Molecular Properties

Compound Nameiron;2-oxopropanoyl benzoate
PubChem CID174449626
Molecular FormulaC10H8FeO4
Molecular Weight248.01 g/mol
Exact Mass247.98
IUPAC Nameiron;2-oxopropanoyl benzoate
SMILESCC(=O)C(=O)OC(=O)c1ccccc1.[Fe]
InChIInChI=1S/C10H8O4.Fe/c1-7(11)9(12)14-10(13)8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyRZRSUQZCCRMDKW-UHFFFAOYSA-N
XLogP0.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.01
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 162308474
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CID 70385266
benzoyl benzoate;methylperoxymethane
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benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
[2-(dimethylamino)acetyl] benzoate
CID 90707608
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CID 174417221
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
benzoyl benzoate;benzoyl chloride
CID 157050310
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
iron;1-phenylethanone
CID 70488357

Frequently Asked Questions

What is the IUPAC name of iron;2-oxopropanoyl benzoate?
The IUPAC name of iron;2-oxopropanoyl benzoate (CID 174449626) is iron;2-oxopropanoyl benzoate.
What is the SMILES notation for iron;2-oxopropanoyl benzoate?
The canonical SMILES for iron;2-oxopropanoyl benzoate is CC(=O)C(=O)OC(=O)c1ccccc1.[Fe].
What is the InChIKey of iron;2-oxopropanoyl benzoate?
The InChIKey is RZRSUQZCCRMDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.Fe/c1-7(11)9(12)14-10(13)8-5-3-2-4-6-8;/h2-6H,1H3;.
What are the key properties of iron;2-oxopropanoyl benzoate?
iron;2-oxopropanoyl benzoate has a molecular weight of 248.01 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-oxopropanoyl benzoate is sourced from PubChem (CID 174449626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).