CID 134888569

C10H11FeO3 — CID 134888569

IUPAC—
SMILESC=COC.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C5H5.C3H6O.2CO.Fe/c1-2-4-5-3-1;1-3-4-2;2*1-2;/h1-5H;3H,1H2,2H3;;;
InChIKeyYHLUYPMGFPVMJL-UHFFFAOYSA-N
MW235.04 g/mol
LogP2.02
Rot. Bonds1

About CID 134888569

CID 134888569 (PubChem CID 134888569) has the molecular formula C10H11FeO3 and a molecular weight of 235.04 g/mol.

Molecular Properties

Compound NameCID 134888569
PubChem CID134888569
Molecular FormulaC10H11FeO3
Molecular Weight235.04 g/mol
Exact Mass235.01
IUPAC Name—
SMILESC=COC.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C5H5.C3H6O.2CO.Fe/c1-2-4-5-3-1;1-3-4-2;2*1-2;/h1-5H;3H,1H2,2H3;;;
InChIKeyYHLUYPMGFPVMJL-UHFFFAOYSA-N
XLogP2.02
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 52.02
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 134888569?
The IUPAC name of CID 134888569 (CID 134888569) is not available.
What is the SMILES notation for CID 134888569?
The canonical SMILES for CID 134888569 is C=COC.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134888569?
The InChIKey is YHLUYPMGFPVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C3H6O.2CO.Fe/c1-2-4-5-3-1;1-3-4-2;2*1-2;/h1-5H;3H,1H2,2H3;;;.
What are the key properties of CID 134888569?
CID 134888569 has a molecular weight of 235.04 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888569 is sourced from PubChem (CID 134888569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).