3,4,5,6-tetradeuteriobenzene-1,2-diol

C6H6O2 — CID 10630461

IUPAC3,4,5,6-tetradeuteriobenzene-1,2-diol
SMILES[2H]c1c([2H])c([2H])c(O)c(O)c1[2H]
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1D,2D,3D,4D
InChIKeyYCIMNLLNPGFGHC-RHQRLBAQSA-N
MW114.14 g/mol
LogP1.10
Rot. Bonds

About 3,4,5,6-tetradeuteriobenzene-1,2-diol

3,4,5,6-tetradeuteriobenzene-1,2-diol (PubChem CID 10630461) has the molecular formula C6H6O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3,4,5,6-tetradeuteriobenzene-1,2-diol.

Molecular Properties

Compound Name3,4,5,6-tetradeuteriobenzene-1,2-diol
PubChem CID10630461
Molecular FormulaC6H6O2
Molecular Weight114.14 g/mol
Exact Mass114.06
IUPAC Name3,4,5,6-tetradeuteriobenzene-1,2-diol
SMILES[2H]c1c([2H])c([2H])c(O)c(O)c1[2H]
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1D,2D,3D,4D
InChIKeyYCIMNLLNPGFGHC-RHQRLBAQSA-N
XLogP1.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuteriobenzene-1,2-diol?
The IUPAC name of 3,4,5,6-tetradeuteriobenzene-1,2-diol (CID 10630461) is 3,4,5,6-tetradeuteriobenzene-1,2-diol.
What is the SMILES notation for 3,4,5,6-tetradeuteriobenzene-1,2-diol?
The canonical SMILES for 3,4,5,6-tetradeuteriobenzene-1,2-diol is [2H]c1c([2H])c([2H])c(O)c(O)c1[2H].
What is the InChIKey of 3,4,5,6-tetradeuteriobenzene-1,2-diol?
The InChIKey is YCIMNLLNPGFGHC-RHQRLBAQSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1D,2D,3D,4D.
What are the key properties of 3,4,5,6-tetradeuteriobenzene-1,2-diol?
3,4,5,6-tetradeuteriobenzene-1,2-diol has a molecular weight of 114.14 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuteriobenzene-1,2-diol is sourced from PubChem (CID 10630461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).