CID 134888607

C11H12FeO3- — CID 134888607

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[CH2-]/C=C\OC.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C5H5.C4H7O.2CO.Fe/c1-2-4-5-3-1;1-3-4-5-2;2*1-2;/h1-5H;3-4H,1H2,2H3;;;/q;-1;;;/b;4-3-;;;
InChIKeyGMTOIODKFYMKML-BXRJXUPASA-N
MW248.06 g/mol
LogP2.22
Rot. Bonds1

About CID 134888607

CID 134888607 (PubChem CID 134888607) has the molecular formula C11H12FeO3- and a molecular weight of 248.06 g/mol.

Molecular Properties

Compound NameCID 134888607
PubChem CID134888607
Molecular FormulaC11H12FeO3-
Molecular Weight248.06 g/mol
Exact Mass248.01
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[CH2-]/C=C\OC.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C5H5.C4H7O.2CO.Fe/c1-2-4-5-3-1;1-3-4-5-2;2*1-2;/h1-5H;3-4H,1H2,2H3;;;/q;-1;;;/b;4-3-;;;
InChIKeyGMTOIODKFYMKML-BXRJXUPASA-N
XLogP2.22
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.22
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134888607?
The IUPAC name of CID 134888607 (CID 134888607) is not available.
What is the SMILES notation for CID 134888607?
The canonical SMILES for CID 134888607 is [C-]#[O+].[C-]#[O+].[CH2-]/C=C\OC.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134888607?
The InChIKey is GMTOIODKFYMKML-BXRJXUPASA-N. The full InChI is InChI=1S/C5H5.C4H7O.2CO.Fe/c1-2-4-5-3-1;1-3-4-5-2;2*1-2;/h1-5H;3-4H,1H2,2H3;;;/q;-1;;;/b;4-3-;;;.
What are the key properties of CID 134888607?
CID 134888607 has a molecular weight of 248.06 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888607 is sourced from PubChem (CID 134888607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).