benzene-1,2-diol;carbanide;zirconium(2+)

C8H12O2Zr — CID 20654665

IUPACbenzene-1,2-diol;carbanide;zirconium(2+)
SMILESOc1ccccc1O.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C6H6O2.2CH3.Zr/c7-5-3-1-2-4-6(5)8;;;/h1-4,7-8H;2*1H3;/q;2*-1;+2
InChIKeyZGLFNEOXTCCTRM-UHFFFAOYSA-N
MW231.41 g/mol
LogP2.00
Rot. Bonds

About benzene-1,2-diol;carbanide;zirconium(2+)

benzene-1,2-diol;carbanide;zirconium(2+) (PubChem CID 20654665) has the molecular formula C8H12O2Zr and a molecular weight of 231.41 g/mol. Its IUPAC name is benzene-1,2-diol;carbanide;zirconium(2+).

Molecular Properties

Compound Namebenzene-1,2-diol;carbanide;zirconium(2+)
PubChem CID20654665
Molecular FormulaC8H12O2Zr
Molecular Weight231.41 g/mol
Exact Mass229.99
IUPAC Namebenzene-1,2-diol;carbanide;zirconium(2+)
SMILESOc1ccccc1O.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C6H6O2.2CH3.Zr/c7-5-3-1-2-4-6(5)8;;;/h1-4,7-8H;2*1H3;/q;2*-1;+2
InChIKeyZGLFNEOXTCCTRM-UHFFFAOYSA-N
XLogP2.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 52.00
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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Related Compounds

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benzene-1,2-diol;hydrogen peroxide
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cyclodeca-2,4,6,8,10-pentaene-1,2-diol
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bis(benzene-1,2-diol);methane
CID 158804248
CID 6393025
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benzene-1,2-diol;methanamine
CID 159187656
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CID 175605209
benzene-1,2-diol;cyclohexane
CID 175415805
benzene-1,2-diol;benzene-1,4-diol
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carbanide;phenol;zirconium(2+)
CID 19956490

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;carbanide;zirconium(2+)?
The IUPAC name of benzene-1,2-diol;carbanide;zirconium(2+) (CID 20654665) is benzene-1,2-diol;carbanide;zirconium(2+).
What is the SMILES notation for benzene-1,2-diol;carbanide;zirconium(2+)?
The canonical SMILES for benzene-1,2-diol;carbanide;zirconium(2+) is Oc1ccccc1O.[CH3-].[CH3-].[Zr+2].
What is the InChIKey of benzene-1,2-diol;carbanide;zirconium(2+)?
The InChIKey is ZGLFNEOXTCCTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.2CH3.Zr/c7-5-3-1-2-4-6(5)8;;;/h1-4,7-8H;2*1H3;/q;2*-1;+2.
What are the key properties of benzene-1,2-diol;carbanide;zirconium(2+)?
benzene-1,2-diol;carbanide;zirconium(2+) has a molecular weight of 231.41 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;carbanide;zirconium(2+) is sourced from PubChem (CID 20654665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).