bis(benzene-1,2-diol);methane

C13H16O4 — CID 158804248

IUPACbis(benzene-1,2-diol);methane
SMILESC.Oc1ccccc1O.Oc1ccccc1O
InChIInChI=1S/2C6H6O2.CH4/c2*7-5-3-1-2-4-6(5)8;/h2*1-4,7-8H;1H4
InChIKeyITWFNQSAIHMAEC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.83
Rot. Bonds

About bis(benzene-1,2-diol);methane

bis(benzene-1,2-diol);methane (PubChem CID 158804248) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is bis(benzene-1,2-diol);methane.

Molecular Properties

Compound Namebis(benzene-1,2-diol);methane
PubChem CID158804248
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebis(benzene-1,2-diol);methane
SMILESC.Oc1ccccc1O.Oc1ccccc1O
InChIInChI=1S/2C6H6O2.CH4/c2*7-5-3-1-2-4-6(5)8;/h2*1-4,7-8H;1H4
InChIKeyITWFNQSAIHMAEC-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

Computed Properties (RDKit)

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

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Related Compounds

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cyclodeca-2,4,6,8,10-pentaene-1,2-diol
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benzene-1,2-diol;methanamine
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CID 175605209
CID 175605209
benzene-1,2-diol;cyclohexane
CID 175415805
benzene-1,2-diol;benzene-1,4-diol
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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,2-diol);methane?
The IUPAC name of bis(benzene-1,2-diol);methane (CID 158804248) is bis(benzene-1,2-diol);methane.
What is the SMILES notation for bis(benzene-1,2-diol);methane?
The canonical SMILES for bis(benzene-1,2-diol);methane is C.Oc1ccccc1O.Oc1ccccc1O.
What is the InChIKey of bis(benzene-1,2-diol);methane?
The InChIKey is ITWFNQSAIHMAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O2.CH4/c2*7-5-3-1-2-4-6(5)8;/h2*1-4,7-8H;1H4.
What are the key properties of bis(benzene-1,2-diol);methane?
bis(benzene-1,2-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-1,2-diol);methane is sourced from PubChem (CID 158804248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).