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

C6H6O2 — CID 59844839

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

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

1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene (PubChem CID 59844839) has the molecular formula C6H6O2 and a molecular weight of 116.15 g/mol. Its IUPAC name is 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene.

Molecular Properties

Compound Name1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene
PubChem CID59844839
Molecular FormulaC6H6O2
Molecular Weight116.15 g/mol
Exact Mass116.07
IUPAC Name1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene
SMILES[2H]Oc1c([2H])c([2H])c([2H])c(O[2H])c1[2H]
InChIInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H/i1D,2D,3D,4D/hD2
InChIKeyGHMLBKRAJCXXBS-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

Analyze 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene?
The IUPAC name of 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene (CID 59844839) is 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene.
What is the SMILES notation for 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene?
The canonical SMILES for 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene is [2H]Oc1c([2H])c([2H])c([2H])c(O[2H])c1[2H].
What is the InChIKey of 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene?
The InChIKey is GHMLBKRAJCXXBS-UDDMDDBKSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H/i1D,2D,3D,4D/hD2.
What are the key properties of 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene?
1,2,3,5-tetradeuterio-4,6-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 1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene is sourced from PubChem (CID 59844839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).