CID 135082852

C13H7Fe2O5- — CID 135082852

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH]1[CH][C]2[CH][CH][CH][C]2[CH]1.[Fe].[Fe]
InChIInChI=1S/C8H6.CHO.4CO.2Fe/c1-3-7-5-2-6-8(7)4-1;5*1-2;;/h1-6H;1H;;;;;;/q;-1;;;;;;
InChIKeyXBNIELPKGCPTCV-UHFFFAOYSA-N
MW354.88 g/mol
LogP0.96
Rot. Bonds

About CID 135082852

CID 135082852 (PubChem CID 135082852) has the molecular formula C13H7Fe2O5- and a molecular weight of 354.88 g/mol.

Molecular Properties

Compound NameCID 135082852
PubChem CID135082852
Molecular FormulaC13H7Fe2O5-
Molecular Weight354.88 g/mol
Exact Mass354.90
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH]1[CH][C]2[CH][CH][CH][C]2[CH]1.[Fe].[Fe]
InChIInChI=1S/C8H6.CHO.4CO.2Fe/c1-3-7-5-2-6-8(7)4-1;5*1-2;;/h1-6H;1H;;;;;;/q;-1;;;;;;
InChIKeyXBNIELPKGCPTCV-UHFFFAOYSA-N
XLogP0.96
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

carbon monoxide;iron;iron(2+);methanone
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carbon monoxide;cobalt;bis(cobalt(3+));deuterium monohydride;methanone
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Frequently Asked Questions

What is the IUPAC name of CID 135082852?
The IUPAC name of CID 135082852 (CID 135082852) is not available.
What is the SMILES notation for CID 135082852?
The canonical SMILES for CID 135082852 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH]1[CH][C]2[CH][CH][CH][C]2[CH]1.[Fe].[Fe].
What is the InChIKey of CID 135082852?
The InChIKey is XBNIELPKGCPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.CHO.4CO.2Fe/c1-3-7-5-2-6-8(7)4-1;5*1-2;;/h1-6H;1H;;;;;;/q;-1;;;;;;.
What are the key properties of CID 135082852?
CID 135082852 has a molecular weight of 354.88 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135082852 is sourced from PubChem (CID 135082852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).