cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)

C15H17FeNO — CID 3091760

IUPACcyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)
SMILESCCC1=NOC(c2ccc[cH-]2)C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C10H12NO.C5H5.Fe/c1-2-9-7-10(12-11-9)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6,10H,2,7H2,1H3;1-5H;/q2*-1;+2
InChIKeyXCNLOGZRKMBJLB-UHFFFAOYSA-N
MW283.15 g/mol
LogP4.04
Rot. Bonds2

About cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)

cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+) (PubChem CID 3091760) has the molecular formula C15H17FeNO and a molecular weight of 283.15 g/mol. Its IUPAC name is cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)
PubChem CID3091760
Molecular FormulaC15H17FeNO
Molecular Weight283.15 g/mol
Exact Mass283.07
IUPAC Namecyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)
SMILESCCC1=NOC(c2ccc[cH-]2)C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C10H12NO.C5H5.Fe/c1-2-9-7-10(12-11-9)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6,10H,2,7H2,1H3;1-5H;/q2*-1;+2
InChIKeyXCNLOGZRKMBJLB-UHFFFAOYSA-N
XLogP4.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+) (CID 3091760) is cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+) is CCC1=NOC(c2ccc[cH-]2)C1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)?
The InChIKey is XCNLOGZRKMBJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO.C5H5.Fe/c1-2-9-7-10(12-11-9)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6,10H,2,7H2,1H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+)?
cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+) has a molecular weight of 283.15 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;5-cyclopenta-1,3-dien-1-yl-3-ethyl-4,5-dihydro-1,2-oxazole;iron(2+) is sourced from PubChem (CID 3091760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).