2,3-dideuteriobenzene-1,4-diol

C6H6O2 — CID 18649764

IUPAC2,3-dideuteriobenzene-1,4-diol
SMILES[2H]c1c(O)ccc(O)c1[2H]
InChIInChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/i1D,2D
InChIKeyQIGBRXMKCJKVMJ-QDNHWIQGSA-N
MW112.12 g/mol
LogP1.10
Rot. Bonds

About 2,3-dideuteriobenzene-1,4-diol

2,3-dideuteriobenzene-1,4-diol (PubChem CID 18649764) has the molecular formula C6H6O2 and a molecular weight of 112.12 g/mol. Its IUPAC name is 2,3-dideuteriobenzene-1,4-diol.

Molecular Properties

Compound Name2,3-dideuteriobenzene-1,4-diol
PubChem CID18649764
Molecular FormulaC6H6O2
Molecular Weight112.12 g/mol
Exact Mass112.05
IUPAC Name2,3-dideuteriobenzene-1,4-diol
SMILES[2H]c1c(O)ccc(O)c1[2H]
InChIInChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/i1D,2D
InChIKeyQIGBRXMKCJKVMJ-QDNHWIQGSA-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 ≤ 500112.12
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 2,3-dideuteriobenzene-1,4-diol?
The IUPAC name of 2,3-dideuteriobenzene-1,4-diol (CID 18649764) is 2,3-dideuteriobenzene-1,4-diol.
What is the SMILES notation for 2,3-dideuteriobenzene-1,4-diol?
The canonical SMILES for 2,3-dideuteriobenzene-1,4-diol is [2H]c1c(O)ccc(O)c1[2H].
What is the InChIKey of 2,3-dideuteriobenzene-1,4-diol?
The InChIKey is QIGBRXMKCJKVMJ-QDNHWIQGSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/i1D,2D.
What are the key properties of 2,3-dideuteriobenzene-1,4-diol?
2,3-dideuteriobenzene-1,4-diol has a molecular weight of 112.12 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 2,3-dideuteriobenzene-1,4-diol is sourced from PubChem (CID 18649764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).