1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene

C6H6O2 — CID 11389380

IUPAC1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene
SMILES[2H]Oc1c([2H])c([2H])c(O[2H])c([2H])c1[2H]
InChIInChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/i1D,2D,3D,4D/hD2
InChIKeyQIGBRXMKCJKVMJ-UDDMDDBKSA-N
MW116.15 g/mol
LogP1.10
Rot. Bonds2

About 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene

1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene (PubChem CID 11389380) has the molecular formula C6H6O2 and a molecular weight of 116.15 g/mol. Its IUPAC name is 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene.

Molecular Properties

Compound Name1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene
PubChem CID11389380
Molecular FormulaC6H6O2
Molecular Weight116.15 g/mol
Exact Mass116.07
IUPAC Name1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene
SMILES[2H]Oc1c([2H])c([2H])c(O[2H])c([2H])c1[2H]
InChIInChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/i1D,2D,3D,4D/hD2
InChIKeyQIGBRXMKCJKVMJ-UDDMDDBKSA-N
XLogP1.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.15
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene?
The IUPAC name of 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene (CID 11389380) is 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene.
What is the SMILES notation for 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene?
The canonical SMILES for 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene is [2H]Oc1c([2H])c([2H])c(O[2H])c([2H])c1[2H].
What is the InChIKey of 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene?
The InChIKey is QIGBRXMKCJKVMJ-UDDMDDBKSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/i1D,2D,3D,4D/hD2.
What are the key properties of 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene?
1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene has a molecular weight of 116.15 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene is sourced from PubChem (CID 11389380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).