cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate

C6H8FeO3 — CID 175912306

IUPACcyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate
SMILESO.O=C(O)C1C=CC=C1.[Fe]
InChIInChI=1S/C6H6O2.Fe.H2O/c7-6(8)5-3-1-2-4-5;;/h1-5H,(H,7,8);;1H2
InChIKeyXBXNCJWIZWMCOU-UHFFFAOYSA-N
MW183.97 g/mol
LogP-0.01
Rot. Bonds1

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

cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate (PubChem CID 175912306) has the molecular formula C6H8FeO3 and a molecular weight of 183.97 g/mol. Its IUPAC name is cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate.

Molecular Properties

Compound Namecyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate
PubChem CID175912306
Molecular FormulaC6H8FeO3
Molecular Weight183.97 g/mol
Exact Mass183.98
IUPAC Namecyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate
SMILESO.O=C(O)C1C=CC=C1.[Fe]
InChIInChI=1S/C6H6O2.Fe.H2O/c7-6(8)5-3-1-2-4-5;;/h1-5H,(H,7,8);;1H2
InChIKeyXBXNCJWIZWMCOU-UHFFFAOYSA-N
XLogP-0.01
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.97
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclohepta-2,4,6-triene-1-carboxylic acid
CID 10844436
CID 12625522
CID 12625522
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815
1,2-di(cyclopenta-2,4-dien-1-yl)ethane-1,2-dione
CID 102577689
1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22623526
4-cyclohepta-2,4,6-trien-1-yl-4-oxobutanoic acid
CID 142106643
1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 15784096
N-cyclopenta-2,4-dien-1-ylcyclopenta-2,4-diene-1-carboxamide
CID 15393745
1-cyclopenta-2,4-dien-1-yl-2-methylprop-2-en-1-one
CID 87460656
4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid
CID 87515168
acetic acid;cyclohexa-3,5-diene-1,2-diol
CID 71339851
(Z)-1-cyclopenta-2,4-dien-1-yl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
CID 102459818

Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate?
The IUPAC name of cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate (CID 175912306) is cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate.
What is the SMILES notation for cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate?
The canonical SMILES for cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate is O.O=C(O)C1C=CC=C1.[Fe].
What is the InChIKey of cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate?
The InChIKey is XBXNCJWIZWMCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.Fe.H2O/c7-6(8)5-3-1-2-4-5;;/h1-5H,(H,7,8);;1H2.
What are the key properties of cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate?
cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate has a molecular weight of 183.97 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate is sourced from PubChem (CID 175912306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).