(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)

C17H13BrFeO — CID 131722396

IUPAC(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
SMILES[Fe+2].[O-]C(=C1C=CC=C1)c1ccccc1Br.c1cc[cH-]c1
InChIInChI=1S/C12H9BrO.C5H5.Fe/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9;1-2-4-5-3-1;/h1-8,14H;1-5H;/q;-1;+2/p-1
InChIKeyGOEMQWSJVKWTNM-UHFFFAOYSA-M
MW369.04 g/mol
LogP4.05
Rot. Bonds1

About (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)

(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 131722396) has the molecular formula C17H13BrFeO and a molecular weight of 369.04 g/mol. Its IUPAC name is (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
PubChem CID131722396
Molecular FormulaC17H13BrFeO
Molecular Weight369.04 g/mol
Exact Mass367.95
IUPAC Name(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
SMILES[Fe+2].[O-]C(=C1C=CC=C1)c1ccccc1Br.c1cc[cH-]c1
InChIInChI=1S/C12H9BrO.C5H5.Fe/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9;1-2-4-5-3-1;/h1-8,14H;1-5H;/q;-1;+2/p-1
InChIKeyGOEMQWSJVKWTNM-UHFFFAOYSA-M
XLogP4.05
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.04
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-2,4-dien-1-ylidene-(2-methylphenyl)methanolate
CID 87949356
bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 141004794
11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)
CID 160872431
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(hydrazinyl)methanolate;iron
CID 171395327
cyclopenta-1,3-diene;(2-fluorocyclopenta-2,4-dien-1-ylidene)-(2-fluorophenyl)methanolate;iron(2+)
CID 175720189
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)
CID 131724610
(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 175996830
chloro(cyclopenta-2,4-dien-1-ylidene)methanol;cobalt;cyclopenta-1,3-diene
CID 167440879
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediol;oxoiron(1+)
CID 169092793
2-(2-bromophenyl)-2-oxoacetate
CID 6999378
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-phenylprop-1-en-1-olate;iron(2+)
CID 57351793
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(4-ethenylphenoxy)methanolate;iron(2+)
CID 175772893

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) (CID 131722396) is (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) is [Fe+2].[O-]C(=C1C=CC=C1)c1ccccc1Br.c1cc[cH-]c1.
What is the InChIKey of (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is GOEMQWSJVKWTNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9BrO.C5H5.Fe/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9;1-2-4-5-3-1;/h1-8,14H;1-5H;/q;-1;+2/p-1.
What are the key properties of (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 369.04 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 131722396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).