1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)

C12H9BrFe — CID 160778051

IUPAC1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)
SMILESBrc1ccc[cH-]1.C#Cc1ccc[cH-]1.[Fe+2]
InChIInChI=1S/C7H5.C5H4Br.Fe/c1-2-7-5-3-4-6-7;6-5-3-1-2-4-5;/h1,3-6H;1-4H;/q2*-1;+2
InChIKeySAFCKDKZGOLLKR-UHFFFAOYSA-N
MW288.95 g/mol
LogP3.55
Rot. Bonds

About 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)

1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+) (PubChem CID 160778051) has the molecular formula C12H9BrFe and a molecular weight of 288.95 g/mol. Its IUPAC name is 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)
PubChem CID160778051
Molecular FormulaC12H9BrFe
Molecular Weight288.95 g/mol
Exact Mass287.92
IUPAC Name1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)
SMILESBrc1ccc[cH-]1.C#Cc1ccc[cH-]1.[Fe+2]
InChIInChI=1S/C7H5.C5H4Br.Fe/c1-2-7-5-3-4-6-7;6-5-3-1-2-4-5;/h1,3-6H;1-4H;/q2*-1;+2
InChIKeySAFCKDKZGOLLKR-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.95
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+) (CID 160778051) is 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+) is Brc1ccc[cH-]1.C#Cc1ccc[cH-]1.[Fe+2].
What is the InChIKey of 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)?
The InChIKey is SAFCKDKZGOLLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5.C5H4Br.Fe/c1-2-7-5-3-4-6-7;6-5-3-1-2-4-5;/h1,3-6H;1-4H;/q2*-1;+2.
What are the key properties of 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+)?
1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+) has a molecular weight of 288.95 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclopenta-1,3-diene;1-ethynylcyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 160778051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).