cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate

C13H12FeO4-2 — CID 169407960

IUPACcyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)[c-]1cccc1.O=C(O)[c-]1cccc1.[Fe]
InChIInChI=1S/C7H7O2.C6H5O2.Fe/c1-9-7(8)6-4-2-3-5-6;7-6(8)5-3-1-2-4-5;/h2-5H,1H3;1-4H,(H,7,8);/q2*-1;
InChIKeyHNFNUSVFNMAHDI-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.29
Rot. Bonds2

About cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate

cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate (PubChem CID 169407960) has the molecular formula C13H12FeO4-2 and a molecular weight of 288.08 g/mol. Its IUPAC name is cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namecyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate
PubChem CID169407960
Molecular FormulaC13H12FeO4-2
Molecular Weight288.08 g/mol
Exact Mass288.01
IUPAC Namecyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate
SMILESCOC(=O)[c-]1cccc1.O=C(O)[c-]1cccc1.[Fe]
InChIInChI=1S/C7H7O2.C6H5O2.Fe/c1-9-7(8)6-4-2-3-5-6;7-6(8)5-3-1-2-4-5;/h2-5H,1H3;1-4H,(H,7,8);/q2*-1;
InChIKeyHNFNUSVFNMAHDI-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate (CID 169407960) is cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate is COC(=O)[c-]1cccc1.O=C(O)[c-]1cccc1.[Fe].
What is the InChIKey of cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is HNFNUSVFNMAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O2.C6H5O2.Fe/c1-9-7(8)6-4-2-3-5-6;7-6(8)5-3-1-2-4-5;/h2-5H,1H3;1-4H,(H,7,8);/q2*-1;.
What are the key properties of cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate?
cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 288.08 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 169407960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).