calcium;benzene-1,4-diol;hydride

C6H8CaO2 — CID 173044185

IUPACcalcium;benzene-1,4-diol;hydride
SMILESOc1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H6O2.Ca.2H/c7-5-1-2-6(8)4-3-5;;;/h1-4,7-8H;;;/q;+2;2*-1
InChIKeyLETDZOPZVJPWDO-UHFFFAOYSA-N
MW152.21 g/mol
LogP0.94
Rot. Bonds

About calcium;benzene-1,4-diol;hydride

calcium;benzene-1,4-diol;hydride (PubChem CID 173044185) has the molecular formula C6H8CaO2 and a molecular weight of 152.21 g/mol. Its IUPAC name is calcium;benzene-1,4-diol;hydride.

Molecular Properties

Compound Namecalcium;benzene-1,4-diol;hydride
PubChem CID173044185
Molecular FormulaC6H8CaO2
Molecular Weight152.21 g/mol
Exact Mass152.02
IUPAC Namecalcium;benzene-1,4-diol;hydride
SMILESOc1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H6O2.Ca.2H/c7-5-1-2-6(8)4-3-5;;;/h1-4,7-8H;;;/q;+2;2*-1
InChIKeyLETDZOPZVJPWDO-UHFFFAOYSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

disodium;benzene-1,4-diol;hydride
CID 173178650
argon;benzene-1,4-diol
CID 71441175
CID 158795306
CID 158795306
benzene-1,4-diol;hydron
CID 137356428
4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 14496018
calcium;hydride;methane;phenol
CID 174360189
magnesium;4-chlorophenol;hydride
CID 174509814
sodium;4-aminophenol;hydride
CID 173115063
lithium;4-aminophenol;hydride
CID 173115053
molybdenum;phenol
CID 154246724
benzene-1,2-diol;benzene-1,4-diol
CID 22646089
bis(benzene-1,4-diol);carbonic acid
CID 68999082

Frequently Asked Questions

What is the IUPAC name of calcium;benzene-1,4-diol;hydride?
The IUPAC name of calcium;benzene-1,4-diol;hydride (CID 173044185) is calcium;benzene-1,4-diol;hydride.
What is the SMILES notation for calcium;benzene-1,4-diol;hydride?
The canonical SMILES for calcium;benzene-1,4-diol;hydride is Oc1ccc(O)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;benzene-1,4-diol;hydride?
The InChIKey is LETDZOPZVJPWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.Ca.2H/c7-5-1-2-6(8)4-3-5;;;/h1-4,7-8H;;;/q;+2;2*-1.
What are the key properties of calcium;benzene-1,4-diol;hydride?
calcium;benzene-1,4-diol;hydride has a molecular weight of 152.21 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;benzene-1,4-diol;hydride is sourced from PubChem (CID 173044185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).