bis(oxomethylidene)iron;1H-inden-1-ide;bromide

C11H7BrFeO2-2 — CID 87399398

IUPACbis(oxomethylidene)iron;1H-inden-1-ide;bromide
SMILESO=C=[Fe]=C=O.[Br-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2CO.BrH.Fe/c1-2-5-9-7-3-6-8(9)4-1;2*1-2;;/h1-7H;;;1H;/q-1;;;;/p-1
InChIKeyXBZIZMXEDGZRCI-UHFFFAOYSA-M
MW306.92 g/mol
LogP-1.23
Rot. Bonds

About bis(oxomethylidene)iron;1H-inden-1-ide;bromide

bis(oxomethylidene)iron;1H-inden-1-ide;bromide (PubChem CID 87399398) has the molecular formula C11H7BrFeO2-2 and a molecular weight of 306.92 g/mol. Its IUPAC name is bis(oxomethylidene)iron;1H-inden-1-ide;bromide.

Molecular Properties

Compound Namebis(oxomethylidene)iron;1H-inden-1-ide;bromide
PubChem CID87399398
Molecular FormulaC11H7BrFeO2-2
Molecular Weight306.92 g/mol
Exact Mass305.90
IUPAC Namebis(oxomethylidene)iron;1H-inden-1-ide;bromide
SMILESO=C=[Fe]=C=O.[Br-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2CO.BrH.Fe/c1-2-5-9-7-3-6-8(9)4-1;2*1-2;;/h1-7H;;;1H;/q-1;;;;/p-1
InChIKeyXBZIZMXEDGZRCI-UHFFFAOYSA-M
XLogP-1.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.92
LogP ≤ 5-1.23
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 bis(oxomethylidene)iron;1H-inden-1-ide;bromide?
The IUPAC name of bis(oxomethylidene)iron;1H-inden-1-ide;bromide (CID 87399398) is bis(oxomethylidene)iron;1H-inden-1-ide;bromide.
What is the SMILES notation for bis(oxomethylidene)iron;1H-inden-1-ide;bromide?
The canonical SMILES for bis(oxomethylidene)iron;1H-inden-1-ide;bromide is O=C=[Fe]=C=O.[Br-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(oxomethylidene)iron;1H-inden-1-ide;bromide?
The InChIKey is XBZIZMXEDGZRCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7.2CO.BrH.Fe/c1-2-5-9-7-3-6-8(9)4-1;2*1-2;;/h1-7H;;;1H;/q-1;;;;/p-1.
What are the key properties of bis(oxomethylidene)iron;1H-inden-1-ide;bromide?
bis(oxomethylidene)iron;1H-inden-1-ide;bromide has a molecular weight of 306.92 g/mol, XLogP of -1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxomethylidene)iron;1H-inden-1-ide;bromide is sourced from PubChem (CID 87399398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).