bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron

C14H16Br2Fe-6 — CID 87718885

IUPACbromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron
SMILESBr[c-]1[cH-][cH-][cH-][cH-]1.CCc1cc[c-](CC)c1Br.[Fe]
InChIInChI=1S/C9H12Br.C5H4Br.Fe/c1-3-7-5-6-8(4-2)9(7)10;6-5-3-1-2-4-5;/h5-6H,3-4H2,1-2H3;1-4H;/q-1;-5;
InChIKeyAUIWCYYMFDHYIG-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.46
Rot. Bonds2

About bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron

bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron (PubChem CID 87718885) has the molecular formula C14H16Br2Fe-6 and a molecular weight of 399.94 g/mol. Its IUPAC name is bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron.

Molecular Properties

Compound Namebromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron
PubChem CID87718885
Molecular FormulaC14H16Br2Fe-6
Molecular Weight399.94 g/mol
Exact Mass397.90
IUPAC Namebromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron
SMILESBr[c-]1[cH-][cH-][cH-][cH-]1.CCc1cc[c-](CC)c1Br.[Fe]
InChIInChI=1S/C9H12Br.C5H4Br.Fe/c1-3-7-5-6-8(4-2)9(7)10;6-5-3-1-2-4-5;/h5-6H,3-4H2,1-2H3;1-4H;/q-1;-5;
InChIKeyAUIWCYYMFDHYIG-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.46
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'}

Analyze bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron?
The IUPAC name of bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron (CID 87718885) is bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron.
What is the SMILES notation for bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron?
The canonical SMILES for bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron is Br[c-]1[cH-][cH-][cH-][cH-]1.CCc1cc[c-](CC)c1Br.[Fe].
What is the InChIKey of bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron?
The InChIKey is AUIWCYYMFDHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br.C5H4Br.Fe/c1-3-7-5-6-8(4-2)9(7)10;6-5-3-1-2-4-5;/h5-6H,3-4H2,1-2H3;1-4H;/q-1;-5;.
What are the key properties of bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron?
bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron has a molecular weight of 399.94 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromocyclopentane;1-bromo-2,5-diethylcyclopenta-1,3-diene;iron is sourced from PubChem (CID 87718885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).