benzene-5-ide-1,2-diol;carbanide;cerium(4+)

C9H14CeO2 — CID 162697209

IUPACbenzene-5-ide-1,2-diol;carbanide;cerium(4+)
SMILESOc1c[c-]ccc1O.[CH3-].[CH3-].[CH3-].[Ce+4]
InChIInChI=1S/C6H5O2.3CH3.Ce/c7-5-3-1-2-4-6(5)8;;;;/h1,3-4,7-8H;3*1H3;/q4*-1;+4
InChIKeyKRUPAGXZBVXLHU-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.25
Rot. Bonds

About benzene-5-ide-1,2-diol;carbanide;cerium(4+)

benzene-5-ide-1,2-diol;carbanide;cerium(4+) (PubChem CID 162697209) has the molecular formula C9H14CeO2 and a molecular weight of 294.33 g/mol. Its IUPAC name is benzene-5-ide-1,2-diol;carbanide;cerium(4+).

Molecular Properties

Compound Namebenzene-5-ide-1,2-diol;carbanide;cerium(4+)
PubChem CID162697209
Molecular FormulaC9H14CeO2
Molecular Weight294.33 g/mol
Exact Mass294.00
IUPAC Namebenzene-5-ide-1,2-diol;carbanide;cerium(4+)
SMILESOc1c[c-]ccc1O.[CH3-].[CH3-].[CH3-].[Ce+4]
InChIInChI=1S/C6H5O2.3CH3.Ce/c7-5-3-1-2-4-6(5)8;;;;/h1,3-4,7-8H;3*1H3;/q4*-1;+4
InChIKeyKRUPAGXZBVXLHU-UHFFFAOYSA-N
XLogP2.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-5-ide-1,2-diol;carbanide;cerium(4+)?
The IUPAC name of benzene-5-ide-1,2-diol;carbanide;cerium(4+) (CID 162697209) is benzene-5-ide-1,2-diol;carbanide;cerium(4+).
What is the SMILES notation for benzene-5-ide-1,2-diol;carbanide;cerium(4+)?
The canonical SMILES for benzene-5-ide-1,2-diol;carbanide;cerium(4+) is Oc1c[c-]ccc1O.[CH3-].[CH3-].[CH3-].[Ce+4].
What is the InChIKey of benzene-5-ide-1,2-diol;carbanide;cerium(4+)?
The InChIKey is KRUPAGXZBVXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O2.3CH3.Ce/c7-5-3-1-2-4-6(5)8;;;;/h1,3-4,7-8H;3*1H3;/q4*-1;+4.
What are the key properties of benzene-5-ide-1,2-diol;carbanide;cerium(4+)?
benzene-5-ide-1,2-diol;carbanide;cerium(4+) has a molecular weight of 294.33 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-5-ide-1,2-diol;carbanide;cerium(4+) is sourced from PubChem (CID 162697209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).