bis(benzene-1,3-diol);methane

C13H16O4 — CID 70633400

IUPACbis(benzene-1,3-diol);methane
SMILESC.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C6H6O2.CH4/c2*7-5-2-1-3-6(8)4-5;/h2*1-4,7-8H;1H4
InChIKeyNPFXEPUFGBPZSM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.83
Rot. Bonds

About bis(benzene-1,3-diol);methane

bis(benzene-1,3-diol);methane (PubChem CID 70633400) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is bis(benzene-1,3-diol);methane.

Molecular Properties

Compound Namebis(benzene-1,3-diol);methane
PubChem CID70633400
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebis(benzene-1,3-diol);methane
SMILESC.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C6H6O2.CH4/c2*7-5-2-1-3-6(8)4-5;/h2*1-4,7-8H;1H4
InChIKeyNPFXEPUFGBPZSM-UHFFFAOYSA-N
XLogP2.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

bis(benzene-1,3-diol);hydrate
CID 174320343
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CID 23386139
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CID 140661178
magnesium;benzene-1,3-diol;oxygen(2-)
CID 158172570
benzene-1,3-diol;phenol
CID 23218590
bis(benzene-1,3-diol);formaldehyde
CID 174734201
3-tritiooxyphenol
CID 118553198
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CID 174852688
benzene-1,3-diol;phosphoric acid
CID 66603395
benzene-1,3-diol;phosphoric acid
CID 87069465
benzene-1,2-diol;bis(benzene-1,3-diol);benzene-1,2,3-triol
CID 160586828
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CID 67778876

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-diol);methane?
The IUPAC name of bis(benzene-1,3-diol);methane (CID 70633400) is bis(benzene-1,3-diol);methane.
What is the SMILES notation for bis(benzene-1,3-diol);methane?
The canonical SMILES for bis(benzene-1,3-diol);methane is C.Oc1cccc(O)c1.Oc1cccc(O)c1.
What is the InChIKey of bis(benzene-1,3-diol);methane?
The InChIKey is NPFXEPUFGBPZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O2.CH4/c2*7-5-2-1-3-6(8)4-5;/h2*1-4,7-8H;1H4.
What are the key properties of bis(benzene-1,3-diol);methane?
bis(benzene-1,3-diol);methane has a molecular weight of 236.27 g/mol, XLogP of 2.83, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-diol);methane is sourced from PubChem (CID 70633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).