cyclopenta-1,3-diene;iron(2+);2-methylphenolate

C12H12FeO — CID 174698889

IUPACcyclopenta-1,3-diene;iron(2+);2-methylphenolate
SMILESCc1ccccc1[O-].[C-]1=CC=CC1.[Fe+2]
InChIInChI=1S/C7H8O.C5H5.Fe/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;/h2-5,8H,1H3;1-3H,4H2;/q;-1;+2/p-1
InChIKeyYPAHHFSPUPOXNJ-UHFFFAOYSA-M
MW228.07 g/mol
LogP2.37
Rot. Bonds

About cyclopenta-1,3-diene;iron(2+);2-methylphenolate

cyclopenta-1,3-diene;iron(2+);2-methylphenolate (PubChem CID 174698889) has the molecular formula C12H12FeO and a molecular weight of 228.07 g/mol. Its IUPAC name is cyclopenta-1,3-diene;iron(2+);2-methylphenolate.

Molecular Properties

Compound Namecyclopenta-1,3-diene;iron(2+);2-methylphenolate
PubChem CID174698889
Molecular FormulaC12H12FeO
Molecular Weight228.07 g/mol
Exact Mass228.02
IUPAC Namecyclopenta-1,3-diene;iron(2+);2-methylphenolate
SMILESCc1ccccc1[O-].[C-]1=CC=CC1.[Fe+2]
InChIInChI=1S/C7H8O.C5H5.Fe/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;/h2-5,8H,1H3;1-3H,4H2;/q;-1;+2/p-1
InChIKeyYPAHHFSPUPOXNJ-UHFFFAOYSA-M
XLogP2.37
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;iron(2+);2-methylphenolate?
The IUPAC name of cyclopenta-1,3-diene;iron(2+);2-methylphenolate (CID 174698889) is cyclopenta-1,3-diene;iron(2+);2-methylphenolate.
What is the SMILES notation for cyclopenta-1,3-diene;iron(2+);2-methylphenolate?
The canonical SMILES for cyclopenta-1,3-diene;iron(2+);2-methylphenolate is Cc1ccccc1[O-].[C-]1=CC=CC1.[Fe+2].
What is the InChIKey of cyclopenta-1,3-diene;iron(2+);2-methylphenolate?
The InChIKey is YPAHHFSPUPOXNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O.C5H5.Fe/c1-6-4-2-3-5-7(6)8;1-2-4-5-3-1;/h2-5,8H,1H3;1-3H,4H2;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;iron(2+);2-methylphenolate?
cyclopenta-1,3-diene;iron(2+);2-methylphenolate has a molecular weight of 228.07 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;iron(2+);2-methylphenolate is sourced from PubChem (CID 174698889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).