cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)

C19H16FeO — CID 175898949

IUPACcyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)
SMILESCc1ccc(C(=C=O)c2ccc[cH-]2)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C14H11O.C5H5.Fe/c1-11-6-8-13(9-7-11)14(10-15)12-4-2-3-5-12;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2
InChIKeyZBJFZIAIMRKXRV-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.38
Rot. Bonds2

About cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)

cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+) (PubChem CID 175898949) has the molecular formula C19H16FeO and a molecular weight of 316.18 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)
PubChem CID175898949
Molecular FormulaC19H16FeO
Molecular Weight316.18 g/mol
Exact Mass316.06
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)
SMILESCc1ccc(C(=C=O)c2ccc[cH-]2)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C14H11O.C5H5.Fe/c1-11-6-8-13(9-7-11)14(10-15)12-4-2-3-5-12;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2
InChIKeyZBJFZIAIMRKXRV-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.38
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'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+) (CID 175898949) is cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+) is Cc1ccc(C(=C=O)c2ccc[cH-]2)cc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)?
The InChIKey is ZBJFZIAIMRKXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11O.C5H5.Fe/c1-11-6-8-13(9-7-11)14(10-15)12-4-2-3-5-12;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+)?
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+) has a molecular weight of 316.18 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-yl-2-(4-methylphenyl)ethenone;iron(2+) is sourced from PubChem (CID 175898949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).