iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione

C6H4FeO5 — CID 175482341

IUPACiron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(O)=C1O.[Fe]
InChIInChI=1S/C6H4O5.Fe/c7-2-1-3(8)5(10)6(11)4(2)9;/h1,7,10-11H;
InChIKeyKVUNOEMTYXDEJX-UHFFFAOYSA-N
MW211.94 g/mol
LogP-0.09
Rot. Bonds

About iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione

iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 175482341) has the molecular formula C6H4FeO5 and a molecular weight of 211.94 g/mol. Its IUPAC name is iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameiron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID175482341
Molecular FormulaC6H4FeO5
Molecular Weight211.94 g/mol
Exact Mass211.94
IUPAC Nameiron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(O)=C1O.[Fe]
InChIInChI=1S/C6H4O5.Fe/c7-2-1-3(8)5(10)6(11)4(2)9;/h1,7,10-11H;
InChIKeyKVUNOEMTYXDEJX-UHFFFAOYSA-N
XLogP-0.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.94
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione (CID 175482341) is iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(O)=C1O.[Fe].
What is the InChIKey of iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is KVUNOEMTYXDEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O5.Fe/c7-2-1-3(8)5(10)6(11)4(2)9;/h1,7,10-11H;.
What are the key properties of iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione?
iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 211.94 g/mol, XLogP of -0.09, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2,3,5-trihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175482341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).