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

C13H12Fe — CID 160569837

IUPACcyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
SMILESCC#Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C8H7.C5H5.Fe/c1-2-5-8-6-3-4-7-8;1-2-4-5-3-1;/h3-4,6-7H,1H3;1-5H;/q2*-1;+2
InChIKeyRAKBOHJWKVAPKP-UHFFFAOYSA-N
MW224.08 g/mol
LogP3.18
Rot. Bonds

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

cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene (PubChem CID 160569837) has the molecular formula C13H12Fe and a molecular weight of 224.08 g/mol. Its IUPAC name is cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
PubChem CID160569837
Molecular FormulaC13H12Fe
Molecular Weight224.08 g/mol
Exact Mass224.03
IUPAC Namecyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
SMILESCC#Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C8H7.C5H5.Fe/c1-2-5-8-6-3-4-7-8;1-2-4-5-3-1;/h3-4,6-7H,1H3;1-5H;/q2*-1;+2
InChIKeyRAKBOHJWKVAPKP-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 139241632
CID 139241632
cobalt;tris(cyclopenta-1,3-diene);1-methylcyclopenta-1,3-diene
CID 158473034
cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)
CID 157194079
1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene
CID 134857593
cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine
CID 172826783
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
cyclopenta-1,3-diene;iron(2+);1-(2-methylbutan-2-yl)cyclopenta-1,3-diene
CID 75059444
tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)
CID 161014391
bis(cyclopenta-1,3-diene);iron;iron(2+)
CID 160503469
bis(cyclopenta-1,3-diene);iron(2+);palladium(2+)
CID 175701268
bis(cyclopenta-1,3-diene);4,4-di(cyclopenta-1,3-dien-1-yl)pentan-1-ol;bis(iron(2+))
CID 158839319
cyclopenta-1,3-diene;cyclopenta-1,3-diene-1-carbonyl chloride;iron(2+)
CID 15194402

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene?
The IUPAC name of cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene (CID 160569837) is cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene.
What is the SMILES notation for cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene?
The canonical SMILES for cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene is CC#Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene?
The InChIKey is RAKBOHJWKVAPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7.C5H5.Fe/c1-2-5-8-6-3-4-7-8;1-2-4-5-3-1;/h3-4,6-7H,1H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene?
cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene has a molecular weight of 224.08 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene is sourced from PubChem (CID 160569837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).